2-[(2R,3R,3aR,5aR,6R,9aS,9bS)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-2-hydroxy-7-(2-hydroxypropan-2-yl)-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid
PubChem CID: 162656498
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| Compound Synonyms | CHEMBL4757613 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | DOKSZSLDXMZOOW-SKCDPEBHSA-N |
| Fcsp3 | 0.8064516129032258 |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 40.0 |
| Compound Name | 2-[(2R,3R,3aR,5aR,6R,9aS,9bS)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-2-hydroxy-7-(2-hydroxypropan-2-yl)-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.33 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 564.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(2R,3R,3aR,5aR,6R,9aS,9bS)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-2-hydroxy-7-(2-hydroxypropan-2-yl)-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.783739200000004 |
| Inchi | InChI=1S/C31H48O9/c1-17(32)40-26(2,3)13-12-22(34)31(9,39)25-20(33)15-28(6)21-11-10-18(27(4,5)38)19(14-24(36)37)30(21,8)23(35)16-29(25,28)7/h10,19-21,25,33,38-39H,11-16H2,1-9H3,(H,36,37)/t19-,20-,21+,25+,28+,29-,30+,31+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C([C@H]3CC(=O)O)C(C)(C)O)C)C)C)O)O |
| Xlogp | 1.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C31H48O9 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients