15,16-Epoxy-8alpha-(benzoyloxy)methylcleroda-3,13(16)14-trien-18-oic acid, (rel)-
PubChem CID: 70697948
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| Compound Synonyms | 15,16-epoxy-8alpha-(benzoyloxy)methylcleroda-3,13(16)14-trien-18-oic acid, (rel)-, CHEBI:67868, Q27136344 |
|---|---|
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,5S,6R,8aS)-6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Is Pains | False |
| Molecular Formula | C27H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLXCJIWTYVKNPT-KNSGPAFVSA-N |
| Fcsp3 | 0.4814814814814814 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 15,16-Epoxy-8alpha-(benzoyloxy)methylcleroda-3,13(16)14-trien-18-oic acid, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.225 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 436.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.3364726000000005 |
| Inchi | InChI=1S/C27H32O5/c1-26(14-11-19-13-16-31-17-19)21(18-32-25(30)20-7-4-3-5-8-20)12-15-27(2)22(24(28)29)9-6-10-23(26)27/h3-5,7-9,13,16-17,21,23H,6,10-12,14-15,18H2,1-2H3,(H,28,29)/t21-,23-,26+,27+/m0/s1 |
| Smiles | C[C@]12CC[C@H]([C@@]([C@@H]1CCC=C2C(=O)O)(C)CCC3=COC=C3)COC(=O)C4=CC=CC=C4 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dodonaea Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients