methyl [(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-3,5,6-trihydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate
PubChem CID: 163040201
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| Topological Polar Surface Area | 142.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 906.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl [(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-3,5,6-trihydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-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 | 4.4 |
| Molecular Formula | C28H50O8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJEGXUXAAHPJOD-RRFGYMDUSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.278 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.234 |
| Compound Name | methyl [(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-3,5,6-trihydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-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 | 546.323 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.323 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 546.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.389055400000001 |
| Inchi | InChI=1S/C28H50O8S/c1-17(16-29)7-6-8-18(2)22-14-23(36-37(33,34)35-5)25-20-13-24(31)28(32)15-19(30)9-12-27(28,4)21(20)10-11-26(22,25)3/h17-25,29-32H,6-16H2,1-5H3/t17-,18+,19-,20+,21-,22+,23-,24+,25+,26+,27+,28-/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)OC)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Pycnostachya (Plant) Rel Props:Source_db:cmaup_ingredients