3-[[(3S,7S,8S,9R,10R,13R,14S,17R)-9-formyl-7-hydroxy-17-[(2R,4R)-4-methoxy-6-methylhept-5-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: 156013969
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| Compound Synonyms | CHEMBL4635742 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[[(3S,7S,8S,9R,10R,13R,14S,17R)-9-formyl-7-hydroxy-17-[(2R,4R)-4-methoxy-6-methylhept-5-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 | 6.1 |
| Molecular Formula | C34H52O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDTQFBWVNJRWJZ-BSUFYPECSA-N |
| Fcsp3 | 0.7941176470588235 |
| Logs | -4.427 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.299 |
| Compound Name | 3-[[(3S,7S,8S,9R,10R,13R,14S,17R)-9-formyl-7-hydroxy-17-[(2R,4R)-4-methoxy-6-methylhept-5-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 | 572.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.371 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 572.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.549054600000002 |
| Inchi | InChI=1S/C34H52O7/c1-20(2)15-22(40-8)16-21(3)23-11-12-33(7)30-26(36)17-25-24(34(30,19-35)14-13-32(23,33)6)9-10-27(31(25,4)5)41-29(39)18-28(37)38/h15,17,19,21-24,26-27,30,36H,9-14,16,18H2,1-8H3,(H,37,38)/t21-,22+,23-,24-,26+,27+,30+,32-,33+,34-/m1/s1 |
| Smiles | C[C@H](C[C@H](C=C(C)C)OC)[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 | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients