[(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 25016914
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| Compound Synonyms | CHEMBL467982 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 946.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C33H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HTNIITNSZZBRJS-FGYVLPADSA-N |
| Fcsp3 | 0.8484848484848485 |
| Logs | -6.437 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.059 |
| Compound Name | [(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 514.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.219104200000002 |
| Inchi | InChI=1S/C33H54O4/c1-21(12-11-16-29(3,4)35)23-15-17-33(9)28-26(36-10)20-25-24(31(28,7)18-19-32(23,33)8)13-14-27(30(25,5)6)37-22(2)34/h11,16,20-21,23-24,26-28,35H,12-15,17-19H2,1-10H3/b16-11+/t21-,23-,24-,26+,27+,28-,31+,32-,33+/m1/s1 |
| Smiles | C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)OC(=O)C)OC)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all