(23e)-3beta-Hydroxystigmasta-5,23-dien-28-one
PubChem CID: 101886901
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| Compound Synonyms | CHEMBL3356399, BDBM50041411, (23e)-3beta-hydroxystigmasta-5,23-dien-28-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (E,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-3-en-2-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 7.2 |
| Molecular Formula | C29H46O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVDBETHWYUBTJW-FONZPGPPSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -5.677 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.529 |
| Compound Name | (23e)-3beta-Hydroxystigmasta-5,23-dien-28-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.666247 |
| Inchi | InChI=1S/C29H46O2/c1-18(2)23(20(4)30)9-7-19(3)25-11-12-26-24-10-8-21-17-22(31)13-15-28(21,5)27(24)14-16-29(25,26)6/h8-9,18-19,22,24-27,31H,7,10-17H2,1-6H3/b23-9+/t19-,22+,24+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | C[C@H](C/C=C(\C(C)C)/C(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caulerpa Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients