butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

PubChem CID: 16099401

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL493640
Topological Polar Surface Area	301.0
Hydrogen Bond Donor Count	10.0
Heavy Atom Count	71.0
Isotope Atom Count	0.0
Molecular Complexity	1950.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	23.0
Iupac Name	butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
Prediction Hob	0.0
Xlogp	4.3
Molecular Formula	C52H84O19
Prediction Swissadme	0.0
Inchi Key	MGYFZCUYTCZBNN-CUWBYJHPSA-N
Fcsp3	0.9230769230769232
Logs	-3.986
Rotatable Bond Count	14.0
Logd	3.625
Compound Name	butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
Prediction Hob Swissadme	0.0
Exact Mass	1012.56
Formal Charge	0.0
Monoisotopic Mass	1012.56
Hydrogen Bond Acceptor Count	19.0
Molecular Weight	1013.2
Covalent Unit Count	1.0
Total Atom Stereocenter Count	23.0
Total Bond Stereocenter Count	0.0
Esol	-7.9195950000000055
Inchi	InChI=1S/C52H84O19/c1-9-10-21-65-42(63)41-38(61)40(69-43-36(59)34(57)32(55)27(23-53)66-43)39(62)45(70-41)68-31-14-15-49(6)29(48(31,4)5)13-16-51(8)30(49)12-11-25-26-22-47(2,3)17-19-52(26,20-18-50(25,51)7)46(64)71-44-37(60)35(58)33(56)28(24-54)67-44/h11,26-41,43-45,53-62H,9-10,12-24H2,1-8H3/t26-,27+,28+,29-,30+,31-,32-,33+,34-,35-,36+,37+,38-,39+,40-,41-,43-,44-,45+,49-,50+,51+,52-/m0/s1
Smiles	CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O
Nring	8.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Althaea Officinalis (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Althea Officinalis (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Anchusa Officinalis (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Angelica Officinalis (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Arctotheca Calendula (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Asparagus Officinalis (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Avcennia Officinalis (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Avicennia Officinalis (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Betonica Officinalis (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Bistorta Officinalis (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Boraga Officinalis (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Borago Officinalis (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Breynia Officinalis (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Buddleja Officinalis (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Calendula Arvensis (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Calendula Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
17. Outgoing r'ship FOUND_IN to/from Cinchona Officinalis (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Cochlearia Officinalis (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Cornus Officinalis (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Cubela Officinalis (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Euodia Officinalis (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Euphrasia Officinalis (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Evodia Rutaecarpa (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Fumaria Officinalis (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Galega Officinalis (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Galipea Officinalis (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Gratiola Officinalis (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Gynochthodes Officinalis (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Hyssopus Officinalis (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Kopsia Officinalis (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Laricifomes Officinalis (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Lavandula Officinalis (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Magnolia Officinalis (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Mandragora Officinalis (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Melilotus Officinalis (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Melissa Officinalis (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Myristica Officinalis (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Nauclea Officinalis (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Paeonia Officinalis (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Petasites Officinalis (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Pimenta Officinalis (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Pothos Officinalis (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Pterocarpus Officinalis (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Sanguisorba Officinalis (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Saponaria Officinalis (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Sassafras Officinalis (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Scindapsus Officinalis (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Styrax Officinalis (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Verbena Officinalis (Plant) Rel Props:Reference:

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Phytochemical Properties

Associated Connections 52

Plant Connections 52