3-[[(3S,7S,8S,9R,10R,13R,14S,17R)-17-[(E,2R)-6-ethoxy-6-methylhept-4-en-2-yl]-9-formyl-7-hydroxy-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: 156019928
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| Compound Synonyms | CHEMBL4645934 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[[(3S,7S,8S,9R,10R,13R,14S,17R)-17-[(E,2R)-6-ethoxy-6-methylhept-4-en-2-yl]-9-formyl-7-hydroxy-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 | 5.9 |
| Molecular Formula | C35H54O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGOWJQIXFVOUQV-LDZOHLTQSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.647 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.5 |
| Compound Name | 3-[[(3S,7S,8S,9R,10R,13R,14S,17R)-17-[(E,2R)-6-ethoxy-6-methylhept-4-en-2-yl]-9-formyl-7-hydroxy-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 | 586.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.387 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 586.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.469222000000003 |
| Inchi | InChI=1S/C35H54O7/c1-9-41-31(3,4)15-10-11-22(2)23-14-16-34(8)30-26(37)19-25-24(35(30,21-36)18-17-33(23,34)7)12-13-27(32(25,5)6)42-29(40)20-28(38)39/h10,15,19,21-24,26-27,30,37H,9,11-14,16-18,20H2,1-8H3,(H,38,39)/b15-10+/t22-,23-,24-,26+,27+,30+,33-,34+,35-/m1/s1 |
| Smiles | CCOC(C)(C)/C=C/C[C@@H](C)[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