Monocarpine
PubChem CID: 44585975
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| Compound Synonyms | monocarpine, (1S,3S,6R,8R,11S,12S,15R,16R)-6-hydroxy-15-((1R,2R)-2-hydroxy-4-propan-2-ylidenecyclohexyl)-7,7,12,16-tetramethylpentacyclo(9.7.0.01,3.03,8.012,16)octadecan-5-one, (1S,3S,6R,8R,11S,12S,15R,16R)-6-hydroxy-15-[(1R,2R)-2-hydroxy-4-propan-2-ylidenecyclohexyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one, CHEMBL522923 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 944.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3S,6R,8R,11S,12S,15R,16R)-6-hydroxy-15-[(1R,2R)-2-hydroxy-4-propan-2-ylidenecyclohexyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C31H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XAZGKNABNCWOTE-LRFFKBFUSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -5.339 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.707 |
| Compound Name | Monocarpine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 468.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.171976400000002 |
| Inchi | InChI=1S/C31H48O3/c1-18(2)19-7-8-20(22(32)15-19)21-11-12-29(6)25-10-9-24-27(3,4)26(34)23(33)16-31(24)17-30(25,31)14-13-28(21,29)5/h20-22,24-26,32,34H,7-17H2,1-6H3/t20-,21-,22-,24+,25+,26+,28-,29+,30+,31-/m1/s1 |
| Smiles | CC(=C1CC[C@@H]([C@@H](C1)O)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC(=O)[C@@H](C6(C)C)O)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arthromeris Mairei (Plant) Rel Props:Source_db:cmaup_ingredients