(2R,6R)-6-[(3R,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]-2-methyl-3-methylidene-4-oxoheptanoic acid
PubChem CID: 162932776
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| Topological Polar Surface Area | 91.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,6R)-6-[(3R,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]-2-methyl-3-methylidene-4-oxoheptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C31H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJMBUNAZIDNVOV-DRPYCBKDSA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -4.489 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.953 |
| Compound Name | (2R,6R)-6-[(3R,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]-2-methyl-3-methylidene-4-oxoheptanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 496.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.3355656000000025 |
| Inchi | InChI=1S/C31H44O5/c1-18(2)22-9-10-25-24(29(22,6)14-13-27(33)34)12-16-30(7)23(11-15-31(25,30)8)19(3)17-26(32)20(4)21(5)28(35)36/h10,12,19,21-23H,1,4,9,11,13-17H2,2-3,5-8H3,(H,33,34)(H,35,36)/t19-,21-,22-,23-,29+,30-,31+/m1/s1 |
| Smiles | C[C@H](CC(=O)C(=C)[C@@H](C)C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C |
| 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