3beta-Hydroxy-4alpha,14alpha-dimethyl-5alpha-ergosta-8,24(28)-dien-7-one
PubChem CID: 15478799
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| Compound Synonyms | CHEMBL479505, 3beta-hydroxy-4alpha,14alpha-dimethyl-5alpha-ergosta-8,24(28)-dien-7-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4S,5S,10S,13R,14R,17R)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHJYKAZVNHSGMF-OOTSOQCUSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -6.526 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.6 |
| Compound Name | 3beta-Hydroxy-4alpha,14alpha-dimethyl-5alpha-ergosta-8,24(28)-dien-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.358014400000001 |
| Inchi | InChI=1S/C30H48O2/c1-18(2)19(3)9-10-20(4)22-11-16-30(8)27-23(12-15-29(22,30)7)28(6)14-13-25(31)21(5)24(28)17-26(27)32/h18,20-22,24-25,31H,3,9-17H2,1-2,4-8H3/t20-,21+,22-,24+,25+,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1[C@H](CC[C@]2([C@H]1CC(=O)C3=C2CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Chamaesyce (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all