[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
PubChem CID: 21606640
Connections displayed (default: 10).
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| Topological Polar Surface Area | 226.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C27H40O13S2-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODZYKOCODGILSX-VYUXCLNLSA-L |
| Fcsp3 | 0.8888888888888888 |
| Logs | -2.98 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.38 |
| Compound Name | [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.191 |
| Formal Charge | -2.0 |
| Monoisotopic Mass | 636.191 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 636.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7856756000000016 |
| Inchi | InChI=1S/C27H42O13S2/c1-13(28)17-5-6-18-16-12-21(38-25-23(30)22(29)24(14(2)37-25)40-42(34,35)36)20-11-15(39-41(31,32)33)7-9-27(20,4)19(16)8-10-26(17,18)3/h8,14-18,20-25,29-30H,5-7,9-12H2,1-4H3,(H,31,32,33)(H,34,35,36)/p-2/t14-,15+,16+,17-,18+,20-,21+,22-,23-,24-,25+,26-,27-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]([C@]4(CC=C3[C@@]5([C@@H]2C[C@H](CC5)OS(=O)(=O)[O-])C)C)C(=O)C)O)O)OS(=O)(=O)[O-] |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Fragrantissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients