3,23-Dioxocycloart-24-en-26-oic acid
PubChem CID: 21593999
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| Compound Synonyms | 3,23-Dioxocycloart-24-en-26-oic acid, 870456-88-5, 3,23-Dioxo-9,19-cyclolanost-24-en-26-oic acid, CHEMBL519222, AKOS040734193, FS-9116, (E,6R)-2-methyl-4-oxo-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 976.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (E,6R)-2-methyl-4-oxo-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C30H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PJYWFBGSJPGTAM-ACKRQZOBSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.043 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.227 |
| Compound Name | 3,23-Dioxocycloart-24-en-26-oic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 468.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.668303600000002 |
| Inchi | InChI=1S/C30H44O4/c1-18(15-20(31)16-19(2)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/h16,18,21-23H,7-15,17H2,1-6H3,(H,33,34)/b19-16+/t18-,21-,22+,23+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](CC(=O)/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Perryi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hibiscus Vitifolius (Plant) Rel Props:Source_db:cmaup_ingredients