6beta-Hydroxystigmast-4,22-dien-3-one
PubChem CID: 91034535
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 6beta-hydroxystigmast-4,22-dien-3-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C29H46O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FFKIQLXJMQUBQZ-NFVQQQKOSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -5.506 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.168 |
| Compound Name | 6beta-Hydroxystigmast-4,22-dien-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.704047000000001 |
| Inchi | InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1 |
| Smiles | CC[C@H](C=C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aeonium Cuneatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lithospermum Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhinacanthus Nasutus (Plant) Rel Props:Source_db:cmaup_ingredients