(1S,2R,5S,8S,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]icosane-1,8,18-tricarboxylic acid
PubChem CID: 132525300
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| Compound Synonyms | CHEMBL3974847 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,5S,8S,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]icosane-1,8,18-tricarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C30H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXPRYUPZLNNOFE-HTMJZWKFSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.466 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.576 |
| Compound Name | (1S,2R,5S,8S,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]icosane-1,8,18-tricarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.787791200000001 |
| Inchi | InChI=1S/C30H44O6/c1-16(2)17-9-12-29(24(33)34)13-14-30(25(35)36)18(22(17)29)7-8-21-27(30,5)11-10-20-26(3,4)15-19(23(31)32)28(20,21)6/h17-22H,1,7-15H2,2-6H3,(H,31,32)(H,33,34)(H,35,36)/t17-,18+,19+,20-,21-,22+,27+,28-,29-,30+/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@H](CC5(C)C)C(=O)O)C)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients