Stigmast-22-ene-3,5-diol, 6-chloro-, 3-acetate, (3beta,5alpha,6beta,22E,22R)-
PubChem CID: 91744929
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| Compound Synonyms | SJOVPRHUFSKVFO-BPNQLQRCSA-N, Stigmast-22-ene-3,5-diol, 6-chloro-, 3-acetate, (3.beta.,5.alpha.,6.beta.,22E,22R)-, (22E)-6-Chloro-5-hydroxystigmast-22-en-3-yl acetate # |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-chloro-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C31H51ClO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJOVPRHUFSKVFO-BPNQLQRCSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -5.12 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.73 |
| Compound Name | Stigmast-22-ene-3,5-diol, 6-chloro-, 3-acetate, (3beta,5alpha,6beta,22E,22R)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.353 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.353 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 507.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.085533800000002 |
| Inchi | InChI=1S/C31H51ClO3/c1-8-22(19(2)3)10-9-20(4)25-11-12-26-24-17-28(32)31(34)18-23(35-21(5)33)13-16-30(31,7)27(24)14-15-29(25,26)6/h9-10,19-20,22-28,34H,8,11-18H2,1-7H3/b10-9+/t20-,22+,23+,24+,25-,26+,27+,28-,29-,30-,31+/m1/s1 |
| Smiles | CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)OC(=O)C)C)O)Cl)C)C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carduus Crispus (Plant) Rel Props:Source_db:cmaup_ingredients