(1S,4R,7S,11S,15R)-15-[[(1S,4aR,5S,8aR)-5-carboxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5,5,14-trimethyl-8-methylidenetricyclo[9.4.0.04,7]pentadec-13-ene-1-carboxylic acid
PubChem CID: 51039134
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4R,7S,11S,15R)-15-[[(1S,4aR,5S,8aR)-5-carboxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5,5,14-trimethyl-8-methylidenetricyclo[9.4.0.04,7]pentadec-13-ene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C35H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQVQIPYEGQEYHR-SMNBUOQKSA-N |
| Fcsp3 | 0.7714285714285715 |
| Logs | -4.656 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.536 |
| Compound Name | (1S,4R,7S,11S,15R)-15-[[(1S,4aR,5S,8aR)-5-carboxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5,5,14-trimethyl-8-methylidenetricyclo[9.4.0.04,7]pentadec-13-ene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 536.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.013441400000003 |
| Inchi | InChI=1S/C35H52O4/c1-21-9-12-24-13-10-23(3)28(35(24,31(38)39)18-15-26-25(21)20-32(26,4)5)19-27-22(2)11-14-29-33(27,6)16-8-17-34(29,7)30(36)37/h10,24-29H,1-2,8-9,11-20H2,3-7H3,(H,36,37)(H,38,39)/t24-,25+,26+,27-,28+,29+,33+,34-,35-/m0/s1 |
| Smiles | CC1=CC[C@@H]2CCC(=C)[C@H]3CC([C@@H]3CC[C@]2([C@@H]1C[C@H]4C(=C)CC[C@@H]5[C@@]4(CCC[C@]5(C)C(=O)O)C)C(=O)O)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glaucium Oxylobum (Plant) Rel Props:Source_db:cmaup_ingredients