(1R,4S,5R,8S,11S,12S,13R,16R,17R,18R)-5,9,9,12-tetramethyl-20-oxo-18-prop-1-en-2-yl-19-oxahexacyclo[16.2.2.01,17.04,16.05,13.08,12]docosane-4,11-dicarboxylic acid
PubChem CID: 134146946
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| Compound Synonyms | CHEMBL3946505 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4S,5R,8S,11S,12S,13R,16R,17R,18R)-5,9,9,12-tetramethyl-20-oxo-18-prop-1-en-2-yl-19-oxahexacyclo[16.2.2.01,17.04,16.05,13.08,12]docosane-4,11-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C30H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBVOCIXRIRXXKG-YCSQQFGTSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.053 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.934 |
| Compound Name | (1R,4S,5R,8S,11S,12S,13R,16R,17R,18R)-5,9,9,12-tetramethyl-20-oxo-18-prop-1-en-2-yl-19-oxahexacyclo[16.2.2.01,17.04,16.05,13.08,12]docosane-4,11-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5388920000000015 |
| Inchi | InChI=1S/C30H42O6/c1-16(2)30-14-12-28(24(35)36-30)11-13-29(23(33)34)17(21(28)30)7-8-20-26(29,5)10-9-19-25(3,4)15-18(22(31)32)27(19,20)6/h17-21H,1,7-15H2,2-6H3,(H,31,32)(H,33,34)/t17-,18-,19+,20+,21-,26-,27+,28-,29-,30+/m1/s1 |
| Smiles | CC(=C)[C@@]12CC[C@]3([C@H]1[C@H]4CC[C@H]5[C@]([C@@]4(CC3)C(=O)O)(CC[C@@H]6[C@@]5([C@H](CC6(C)C)C(=O)O)C)C)C(=O)O2 |
| 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