6-methyl-4-oxo-2-[(1S,3S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]hept-5-enoic acid
PubChem CID: 145951861
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| Compound Synonyms | CHEMBL4173728 |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 6-methyl-4-oxo-2-[(1S,3S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]hept-5-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C30H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCAPORGKFKQYPX-VVALHLAHSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -3.984 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.204 |
| Compound Name | 6-methyl-4-oxo-2-[(1S,3S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]hept-5-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 466.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.800704400000002 |
| Inchi | InChI=1S/C30H42O4/c1-18(2)15-19(31)16-20(25(33)34)21-9-11-28(6)23-8-7-22-26(3,4)24(32)10-12-29(22)17-30(23,29)14-13-27(21,28)5/h10,12,15,20-23H,7-9,11,13-14,16-17H2,1-6H3,(H,33,34)/t20?,21-,22+,23+,27-,28+,29-,30+/m1/s1 |
| Smiles | CC(=CC(=O)CC([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)C=CC(=O)C5(C)C)C)C)C(=O)O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kleinhovia Hospita (Plant) Rel Props:Source_db:cmaup_ingredients