5,24-Stigmastadienol acetate
PubChem CID: 6432810
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| Compound Synonyms | 5,24-Stigmastadienol acetate, IVUFTEWUONSFMP-IDKQKAJJSA-N |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3S,10R,13R)-17-[(2S)-5-ethyl-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 9.7 |
| Molecular Formula | C31H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IVUFTEWUONSFMP-IDKQKAJJSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -3.608 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.699 |
| Compound Name | 5,24-Stigmastadienol acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.320981800000002 |
| Inchi | InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,21,25-29H,8-10,12-19H2,1-7H3/t21-,25-,26?,27?,28?,29?,30-,31+/m0/s1 |
| Smiles | CCC(=C(C)C)CC[C@H](C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mollugo Pentaphylla (Plant) Rel Props:Source_db:cmaup_ingredients