(3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol
PubChem CID: 162907910
Connections displayed (default: 10).
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| Topological Polar Surface Area | 147.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 997.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C35H62O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVOOCPYMQGXJEK-YDANFDAGSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.999 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.499 |
| Compound Name | (3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.434 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 642.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0621002000000015 |
| Inchi | InChI=1S/C35H62O10/c1-18(2)21(36)10-9-19(3)20-15-22(37)31-33(20,4)14-12-26-34(5)13-11-24(28(39)27(34)23(38)16-35(26,31)40)45-32-30(43-8)29(42-7)25(41-6)17-44-32/h18-32,36-40H,9-17H2,1-8H3/t19-,20-,21+,22-,23-,24+,25-,26-,27+,28+,29+,30-,31-,32+,33-,34-,35+/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C(C)C)O)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@H]([C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)OC)OC)OC)C)O)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Ornus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Radermachera Sinica (Plant) Rel Props:Source_db:cmaup_ingredients