3-[[(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]oxy]-3-oxopropanoic acid
PubChem CID: 145370212
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| Compound Synonyms | CHEMBL4645939 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[[(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]oxy]-3-oxopropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C33H50O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRAROZIOMHKHLC-SFFRPRPJSA-N |
| Fcsp3 | 0.7878787878787878 |
| Logs | -3.861 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.761 |
| Compound Name | 3-[[(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]oxy]-3-oxopropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.356 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 558.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.860287200000003 |
| Inchi | InChI=1S/C33H50O7/c1-20(9-8-13-29(2,3)39)21-12-14-32(7)28-24(35)17-23-22(33(28,19-34)16-15-31(21,32)6)10-11-25(30(23,4)5)40-27(38)18-26(36)37/h8,13,17,19-22,24-25,28,35,39H,9-12,14-16,18H2,1-7H3,(H,36,37)/b13-8+/t20-,21-,22-,24+,25+,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)CC(=O)O)O)C=O)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