[(3R,4R,5R,8R,9S,10R,13S,14S,16S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

PubChem CID: 10626238

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL3391994
Topological Polar Surface Area	70.1
Hydrogen Bond Donor Count	1.0
Heavy Atom Count	39.0
Isotope Atom Count	0.0
Molecular Complexity	917.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	11.0
Iupac Name	[(3R,4R,5R,8R,9S,10R,13S,14S,16S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
Prediction Hob	0.0
Xlogp	6.0
Molecular Formula	C33H50N2O4
Prediction Swissadme	0.0
Inchi Key	CEFWIVSCALJZMU-XBZOXOFBSA-N
Fcsp3	0.7575757575757576
Logs	-4.507
Rotatable Bond Count	6.0
Logd	4.593
Compound Name	[(3R,4R,5R,8R,9S,10R,13S,14S,16S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
Prediction Hob Swissadme	0.0
Exact Mass	538.377
Formal Charge	0.0
Monoisotopic Mass	538.377
Hydrogen Bond Acceptor Count	5.0
Molecular Weight	538.8
Covalent Unit Count	1.0
Total Atom Stereocenter Count	11.0
Total Bond Stereocenter Count	0.0
Esol	-6.612238753846156
Inchi	InChI=1S/C33H50N2O4/c1-20(34(5)6)29-28(37)19-26-23-13-14-25-30(39-21(2)36)27(35(7)31(38)22-11-9-8-10-12-22)16-18-32(25,3)24(23)15-17-33(26,29)4/h8-12,20,23-30,37H,13-19H2,1-7H3/t20-,23+,24-,25-,26-,27+,28-,29-,30+,32+,33-/m0/s1
Smiles	C[C@@H]([C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H]([C@@H]4OC(=O)C)N(C)C(=O)C5=CC=CC=C5)C)C)O)N(C)C
Nring	5.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Alpinia Hainanensis (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Arisaema Amurense (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Arisaema Caudatum (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Arisaema Concinnum (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Arisaema Consanguineum (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Arisaema Curvatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
7. Outgoing r'ship FOUND_IN to/from Arisaema Decipiens (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Arisaema Erubescens (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Arisaema Flavum (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Arisaema Heterophyllum (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Arisaema Ichianum (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Arisaema Intermedium (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Arisaema Jacquemontii (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Arisaema Leschenaultii (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Arisaema Murrayii (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Arisaema Speciosum (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Arisaema Tortuosum (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Arisaema Triphyllum (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Arisaema Tuberculatum (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Caltha Palustris (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Casearia Esculenta (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Casearia Graveolens (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Casearia Grewiaefolia (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Casearia Membranacea (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Casearia Ovata (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Casearia Sylvestris (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Casearia Tomentosa (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Casearia Vareca (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Cephalotaxus Hainanensis (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Drosera Burmannii (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Drosera Indica (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Drosera Intermedia (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Drosera Lunata (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Drosera Peltata (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Drosera Rotundifolia (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Drosera Spatulata (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Drosera Whittakeri (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Epipactis Palustris (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Ervatamia Hainanensis (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Euphorbia Palustris (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Hydnocarpus Hainanensis (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Ilex Hainanensis (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Kopsia Hainanensis (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Maytenus Ilicifolia (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Pinus Palustris (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Proustia Ilicifolia (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Pterocephalus Hookeri (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Pterocephalus Hookerii (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Rauvolfia Verticillata (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Sarcandra Glabra (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Scaevola Frutescens (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Scaevola Plumieri (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Scaevola Taccada (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Stachys Palustris (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Stenochlaena Palustris (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Tinospora Hainanensis (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Triglochin Palustris (Plant) Rel Props:Reference:

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[(3R,4R,5R,8R,9S,10R,13S,14S,16S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

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Phytochemical Properties

Associated Connections 57

Plant Connections 57