(2R,6R)-6-[(3S,3aR,6S,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-3-methylidene-4-oxoheptanoic acid
PubChem CID: 163093929
Connections displayed (default: 10).
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,6R)-6-[(3S,3aR,6S,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-3-methylidene-4-oxoheptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C31H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJTWWQXLOACZKG-PMNNKBTBSA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -4.155 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.538 |
| Compound Name | (2R,6R)-6-[(3S,3aR,6S,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-3-methylidene-4-oxoheptanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 512.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.540159400000002 |
| Inchi | InChI=1S/C31H44O6/c1-18(2)21-9-10-23-22(28(21,5)14-13-26(33)34)11-15-30(7)25(12-16-29(23,30)6)31(8,37)17-24(32)19(3)20(4)27(35)36/h10-11,20-21,25,37H,1,3,9,12-17H2,2,4-8H3,(H,33,34)(H,35,36)/t20-,21-,25+,28+,29+,30-,31-/m1/s1 |
| Smiles | C[C@H](C(=C)C(=O)C[C@](C)([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pothos Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients