14alpha-Methyl-5alpha-ergosta-9(11),24(28)-dien-3beta-ol
PubChem CID: 21159105
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| Compound Synonyms | 14alpha-Methyl-5alpha-ergosta-9(11),24(28)-dien-3beta-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,5S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C29H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZDFEPKMVABEMH-DKKUOXMMSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.893 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.45 |
| Compound Name | 14alpha-Methyl-5alpha-ergosta-9(11),24(28)-dien-3beta-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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.682052400000002 |
| Inchi | InChI=1S/C29H48O/c1-19(2)20(3)8-9-21(4)24-13-16-29(7)26-11-10-22-18-23(30)12-15-27(22,5)25(26)14-17-28(24,29)6/h14,19,21-24,26,30H,3,8-13,15-18H2,1-2,4-7H3/t21-,22+,23+,24-,26-,27+,28-,29+/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients