7-Oxo-5-stigmasten-3-beta-ol benzoate
PubChem CID: 3042150
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| Compound Synonyms | 59157-67-4, 7-Oxo-5-stigmasten-3-beta-ol benzoate, BRN 6016470, 3-beta-Hydroxystigmast-5-en-7-one benzoate, Stigmast-5-en-7-one, 3-beta-hydroxy-, benzoate, Stigmast-5-en-7-one, 3-(benzoyloxy)-, (3-beta)-, 3beta-(Benzoyloxy)stigmast-5-en-7-one, DTXSID90974584, 7-Oxostigmast-5-en-3-yl benzoate, 7-oxo-5-stigmasten-3b-ol benzoate, DB-252349 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 928.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.5 |
| Molecular Formula | C36H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGBMKOCZANADPW-VRSBUTFNSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -6.913 |
| Rotatable Bond Count | 9.0 |
| Logd | 6.971 |
| Compound Name | 7-Oxo-5-stigmasten-3-beta-ol benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 532.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.284561953846156 |
| Inchi | InChI=1S/C36H52O3/c1-7-25(23(2)3)14-13-24(4)29-15-16-30-33-31(18-20-36(29,30)6)35(5)19-17-28(21-27(35)22-32(33)37)39-34(38)26-11-9-8-10-12-26/h8-12,22-25,28-31,33H,7,13-21H2,1-6H3/t24-,25-,28+,29-,30+,31+,33+,35+,36-/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)C)C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sedum Lineare (Plant) Rel Props:Source_db:cmaup_ingredients