(1R,3aR,5S,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5-hydroxy-1-[(2R)-1-hydroxypropan-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
PubChem CID: 76332075
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3109389 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,3aR,5S,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5-hydroxy-1-[(2R)-1-hydroxypropan-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.1 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFWRKTVVNVXFHY-KZJFYOBUSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -4.404 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.265 |
| Compound Name | (1R,3aR,5S,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5-hydroxy-1-[(2R)-1-hydroxypropan-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.999907400000002 |
| Inchi | InChI=1S/C30H50O3/c1-18(17-31)19-10-13-27(4)16-24(33)30(7)20(25(19)27)8-9-22-28(5)14-12-23(32)26(2,3)21(28)11-15-29(22,30)6/h18-22,24-25,31,33H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,24-,25+,27+,28-,29+,30-/m0/s1 |
| Smiles | C[C@@H](CO)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3([C@H](C2)O)C)C)(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Carnosus (Plant) Rel Props:Source_db:cmaup_ingredients