14alpha-Methyl-5alpha-ergosta-9(11)-en-3beta-ol
PubChem CID: 14284315
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| Compound Synonyms | 14alpha-Methyl-5alpha-ergosta-9(11)-en-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 | 663.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,5S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 9.1 |
| Molecular Formula | C29H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMXCDKMPGLKEQN-PMVZZKQKSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -4.522 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.74 |
| Compound Name | 14alpha-Methyl-5alpha-ergosta-9(11)-en-3beta-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 414.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.801651600000001 |
| Inchi | InChI=1S/C29H50O/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/h14,19-24,26,30H,8-13,15-18H2,1-7H3/t20-,21+,22-,23-,24+,26+,27-,28+,29-/m0/s1 |
| Smiles | C[C@H](CC[C@H](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 | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients