[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6bR,10S,12aR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 6325980
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| Topological Polar Surface Area | 313.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 72.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1990.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | [(2R,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6bR,10S,12aR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C52H84O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAUMXLONZNCCQW-RIMWYKRFSA-N |
| Fcsp3 | 0.9423076923076924 |
| Logs | -4.177 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.235 |
| Compound Name | [(2R,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6bR,10S,12aR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1028.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1028.56 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 1029.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.525088800000003 |
| Inchi | InChI=1S/C52H84O20/c1-23-32(54)36(58)40(62)44(67-23)69-27-22-66-43(39(61)35(27)57)72-46(64)52-17-15-47(2,3)19-25(52)24-9-10-30-49(6)13-12-31(48(4,5)29(49)11-14-51(30,8)50(24,7)16-18-52)71-42-38(60)34(56)28(21-65-42)70-45-41(63)37(59)33(55)26(20-53)68-45/h9,23,25-45,53-63H,10-22H2,1-8H3/t23-,25?,26+,27-,28-,29?,30?,31-,32-,33+,34-,35-,36+,37-,38+,39+,40+,41+,42-,43+,44-,45-,49-,50?,51+,52-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CO[C@@H]([C@@H]([C@H]2O)O)OC(=O)[C@]34CCC(CC3C5=CCC6[C@]7(CC[C@@H](C(C7CC[C@]6(C5(CC4)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)(C)C)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients