Ceanothenic Acid
PubChem CID: 71451218
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| Compound Synonyms | Ceanothenic Acid, (1S,2R,5S,9S,10R,13R,14R,15R,18S)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-7-ene-1,18-dicarboxylic acid, (1S,2R,5S,9S,10R,13R,14R,15R,18S)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo(11.7.0.02,10.05,9.014,18)icos-7-ene-1,18-dicarboxylic acid, CHEMBL2151978, CHEBI:168974 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,5S,9S,10R,13R,14R,15R,18S)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-7-ene-1,18-dicarboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.4 |
| Molecular Formula | C29H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMDOQXSBVNWCEM-AKDRKZOISA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -3.945 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.575 |
| Compound Name | Ceanothenic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 454.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.110236200000001 |
| Inchi | InChI=1S/C29H42O4/c1-17(2)18-9-12-28(23(30)31)15-16-29(24(32)33)19(22(18)28)7-8-21-26(5)14-13-25(3,4)20(26)10-11-27(21,29)6/h13-14,18-22H,1,7-12,15-16H2,2-6H3,(H,30,31)(H,32,33)/t18-,19+,20-,21+,22+,26-,27+,28-,29+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C(=O)O)(CC[C@@H]5[C@@]4(C=CC5(C)C)C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Mauritiana (Plant) Rel Props:Source_db:cmaup_ingredients