(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-1-[(1R)-1-hydroxyethyl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
PubChem CID: 76310266
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| Compound Synonyms | CHEMBL3109387 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-1-[(1R)-1-hydroxyethyl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 8.2 |
| Molecular Formula | C29H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZOQRCLOUAWPGS-QFFCLUIXSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.723 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.309 |
| Compound Name | (1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-1-[(1R)-1-hydroxyethyl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 430.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.591545400000001 |
| Inchi | InChI=1S/C29H50O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h18-24,30-31H,8-17H2,1-7H3/t18-,19+,20-,21+,22-,23-,24-,26-,27+,28-,29-/m1/s1 |
| Smiles | C[C@H]([C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C)O |
| 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