(2S,3R,5R,10R,13R,17S)-17-[(2R)-2,3-dihydroxy-5-(2-hydroxyethyl)-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
PubChem CID: 5317810
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R,5R,10R,13R,17S)-17-[(2R)-2,3-dihydroxy-5-(2-hydroxyethyl)-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C30H50O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZOFCOREBQJVSW-FVEPABAVSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.775 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.175 |
| Compound Name | (2S,3R,5R,10R,13R,17S)-17-[(2R)-2,3-dihydroxy-5-(2-hydroxyethyl)-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.356 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 522.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.746582600000002 |
| Inchi | InChI=1S/C30H50O7/c1-17(2)18(9-12-31)13-25(35)29(6,36)23-8-11-30(37)20-14-24(34)28(5)16-22(33)21(32)15-27(28,4)19(20)7-10-26(23,30)3/h14,17-19,21-23,25,31-33,35-37H,7-13,15-16H2,1-6H3/t18?,19?,21-,22+,23-,25?,26+,27+,28-,29+,30?/m0/s1 |
| Smiles | CC(C)C(CCO)CC([C@@](C)([C@H]1CCC2([C@@]1(CCC3C2=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyathula Capitata (Plant) Rel Props:Source_db:cmaup_ingredients