(1S,2R,5R,7S,8R,9R,10R,13R,14R,15R,18S)-7-hydroxy-8-methoxycarbonyl-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-1,18-dicarboxylic acid
PubChem CID: 134150298
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| Compound Synonyms | CHEMBL3966344 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,5R,7S,8R,9R,10R,13R,14R,15R,18S)-7-hydroxy-8-methoxycarbonyl-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-1,18-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C31H46O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWSSOSJDDWMVLS-ZDVSXZTASA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -3.546 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.848 |
| Compound Name | (1S,2R,5R,7S,8R,9R,10R,13R,14R,15R,18S)-7-hydroxy-8-methoxycarbonyl-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-1,18-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.324 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 530.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.844952400000002 |
| Inchi | InChI=1S/C31H46O7/c1-16(2)17-10-13-30(25(34)35)14-15-31(26(36)37)18(21(17)30)8-9-20-28(31,5)12-11-19-27(3,4)23(32)22(24(33)38-7)29(19,20)6/h17-23,32H,1,8-15H2,2-7H3,(H,34,35)(H,36,37)/t17-,18+,19-,20-,21+,22+,23-,28+,29-,30-,31+/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]([C@@H](C5(C)C)O)C(=O)OC)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