(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,5-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID: 15839567
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| Compound Synonyms | SCHEMBL990362 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 935.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,5-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C28H46O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWHGDMDGGPTQCK-RADOCEPBSA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -3.771 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.399 |
| Compound Name | (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,5-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 510.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.619441600000001 |
| Inchi | InChI=1S/C28H46O8/c1-14(2)26(5,34)13-22(33)27(6,35)21-7-8-28(36)16-10-17(29)15-9-18(30)19(31)11-24(15,3)23(16)20(32)12-25(21,28)4/h10,14-15,18-23,30-36H,7-9,11-13H2,1-6H3/t15-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 |
| Smiles | CC(C)[C@@](C)(C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients