15,16-Epoxy-2alpha-benzoyloxycleroda-3,13(16),14-trien-18-oic acid, (rel)-
PubChem CID: 70698003
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| Compound Synonyms | 15,16-epoxy-2alpha-benzoyloxycleroda-3,13(16),14-trien-18-oic acid, (rel)-, CHEBI:67871, Q27136347 |
|---|---|
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,4aS,5R,6S,8aS)-3-benzoyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Is Pains | False |
| Molecular Formula | C27H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHFVNFYWYHLICU-NBLSRCDMSA-N |
| Fcsp3 | 0.4814814814814814 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 15,16-Epoxy-2alpha-benzoyloxycleroda-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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.471772600000001 |
| Inchi | InChI=1S/C27H32O5/c1-18-9-12-27(3)22(24(28)29)15-21(32-25(30)20-7-5-4-6-8-20)16-23(27)26(18,2)13-10-19-11-14-31-17-19/h4-8,11,14-15,17-18,21,23H,9-10,12-13,16H2,1-3H3,(H,28,29)/t18-,21-,23-,26+,27+/m0/s1 |
| Smiles | C[C@H]1CC[C@]2([C@H]([C@]1(C)CCC3=COC=C3)C[C@H](C=C2C(=O)O)OC(=O)C4=CC=CC=C4)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dodonaea Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients