Methyl pseudolarate A
PubChem CID: 91885219
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| Compound Synonyms | Methyl pseudolarate A, 82508-33-6, Methyl (2E,4E)-5-((3R,4S,4aS,9aR)-4a-acetoxy-3,7-dimethyl-1-oxo-3,4,4a,5,6,9-hexahydro-1H-4,9a-ethanocyclohepta[c]pyran-3-yl)-2-methylpenta-2,4-dienoate, methyl (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate, HDA50837, HY-N3268, AKOS040762053, FS-9072, CS-0023750, 2,4-Pentadienoic acid, 5-[4a-(acetyloxy)-3,4,4a,5,6,9-hexahydro-3,7-dimethyl-1-oxo-1H-4,9a-ethanocyclohepta[c]pyran-3-yl]-2-methyl-, methyl ester, [3(2E,4E),4,4a,9a]-, 1H-4,9a-Ethanocyclohepta[c]pyran, 2,4-pentadienoic acid deriv. |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C23H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BLWMRHVRTCANOX-CNKWFCIJSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -4.716 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.331 |
| Compound Name | Methyl pseudolarate A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 402.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.8357194000000012 |
| Inchi | InChI=1S/C23H30O6/c1-15-8-12-22-13-10-18(23(22,14-9-15)28-17(3)24)21(4,29-20(22)26)11-6-7-16(2)19(25)27-5/h6-8,11,18H,9-10,12-14H2,1-5H3/b11-6+,16-7+/t18-,21+,22+,23-/m0/s1 |
| Smiles | CC1=CC[C@]23CC[C@H]([C@]2(CC1)OC(=O)C)[C@@](OC3=O)(C)/C=C/C=C(\C)/C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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