[(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate
PubChem CID: 21634648
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| Topological Polar Surface Area | 215.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C32H55O12S- |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOZNQUBQEGDRRR-PGOVKOECSA-M |
| Fcsp3 | 1.0 |
| Logs | -2.228 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.008 |
| Compound Name | [(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 663.341 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 663.341 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 663.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.744851400000002 |
| Inchi | InChI=1S/C32H56O12S/c1-17(15-42-29-28(37)27(36)23(34)16-43-29)6-5-7-18(2)22-13-24(44-45(39,40)41)26-20-12-25(35)32(38)14-19(33)8-11-31(32,4)21(20)9-10-30(22,26)3/h17-29,33-38H,5-16H2,1-4H3,(H,39,40,41)/p-1/t17-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31+,32-/m0/s1 |
| Smiles | C[C@@H](CCC[C@@H](C)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)OS(=O)(=O)[O-])CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lippia Sidoides (Plant) Rel Props:Source_db:cmaup_ingredients