[(1S,2S,6S,7R,10S,11R,13S,14R,15R)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
PubChem CID: 71712659
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| Compound Synonyms | CHEMBL2375488 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,6S,7R,10S,11R,13S,14R,15R)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C35H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QXFOVBNLMKQJFC-NNGASTTLSA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -4.405 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.274 |
| Compound Name | [(1S,2S,6S,7R,10S,11R,13S,14R,15R)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 610.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.707521890909093 |
| Inchi | InChI=1S/C35H46O9/c1-6-7-8-9-13-16-26(37)44-35-27(32(35,4)5)24-18-23(19-36)29(39)34(42)25(17-20(2)28(34)38)33(24,41)21(3)30(35)43-31(40)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24-25,27,29-30,36,39,41-42H,6-9,13,16,19H2,1-5H3/t21-,24+,25+,27-,29-,30-,33-,34-,35-/m1/s1 |
| Smiles | CCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C([C@H]([C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C5=CC=CC=C5)C)O)C=C(C4=O)C)O)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients