[(3S,7S,8S,9R,10R,13R,14S,17R)-9-formyl-7-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-but-2-enoate
PubChem CID: 156017835
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| Compound Synonyms | CHEMBL4644295 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,7S,8S,9R,10R,13R,14S,17R)-9-formyl-7-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-but-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C34H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INEKYWLHHNVUSJ-VSHCHZDTSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -3.619 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.399 |
| Compound Name | [(3S,7S,8S,9R,10R,13R,14S,17R)-9-formyl-7-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-but-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 540.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.520467000000002 |
| Inchi | InChI=1S/C34H52O5/c1-9-11-28(37)39-27-14-13-24-25(31(27,5)6)20-26(36)29-33(8)17-15-23(22(2)12-10-16-30(3,4)38)32(33,7)18-19-34(24,29)21-35/h9-11,16,20-24,26-27,29,36,38H,12-15,17-19H2,1-8H3/b11-9+,16-10+/t22-,23-,24-,26+,27+,29+,32-,33+,34-/m1/s1 |
| Smiles | C/C=C/C(=O)O[C@H]1CC[C@@H]2C(=C[C@@H]([C@@H]3[C@]2(CC[C@]4([C@]3(CC[C@@H]4[C@H](C)C/C=C/C(C)(C)O)C)C)C=O)O)C1(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients