Strongylophorine-1
PubChem CID: 23424996
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| Compound Synonyms | Strongylophorine-1, (1R,2S,11S,14R,15R,19S,20R)-6-methoxy-1,11,15,19-tetramethyl-10-oxapentacyclo(12.8.0.02,11.04,9.015,20)docosa-4(9),5,7-triene-19-carboxylic acid, (1R,2S,11S,14R,15R,19S,20R)-6-methoxy-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-19-carboxylic acid, CHEMBL467413 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,11S,14R,15R,19S,20R)-6-methoxy-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-19-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C27H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCXUKDWSYWEAAM-BKHKBBOWSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -4.901 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.472 |
| Compound Name | Strongylophorine-1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 426.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.7045272064516155 |
| Inchi | InChI=1S/C27H38O4/c1-24-11-6-12-26(3,23(28)29)21(24)9-13-25(2)20(24)10-14-27(4)22(25)16-17-15-18(30-5)7-8-19(17)31-27/h7-8,15,20-22H,6,9-14,16H2,1-5H3,(H,28,29)/t20-,21-,22+,24-,25-,26+,27+/m1/s1 |
| Smiles | C[C@]12CCC[C@]([C@@H]1CC[C@@]3([C@@H]2CC[C@]4([C@H]3CC5=C(O4)C=CC(=C5)OC)C)C)(C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Pierrei (Plant) Rel Props:Source_db:cmaup_ingredients