(3S)-17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 6432745
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Stigmasta-5,22-dien-3-ol, (3.beta.,22E)-, Stigmasta-5,22-dien-3.beta.-ol, 5,22-Cholestadien-24-ethyl-3.beta.-ol, Stigmasta-5,22-dien-3-ol, (3.beta.)-, (22E)-Stigmasta-5,22-dien-3.beta.-ol #, HCXVJBMSMIARIN-WWUFFIEYSA-N |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 8.6 |
| Molecular Formula | C29H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCXVJBMSMIARIN-WWUFFIEYSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -6.938 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.282 |
| Compound Name | (3S)-17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.461552400000001 |
| Inchi | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 |
| Smiles | CCC(/C=C/C(C)C1CCC2C1(CCC3C2CC=C4C3(CC[C@@H](C4)O)C)C)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bassia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all