[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-octanoyloxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl decanoate
PubChem CID: 24813260
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| Compound Synonyms | CHEMBL451077 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-octanoyloxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl decanoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Molecular Formula | C38H60O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJFULXIXCCBDTJ-SWEQPJHZSA-N |
| Fcsp3 | 0.8157894736842105 |
| Logs | -5.546 |
| Rotatable Bond Count | 19.0 |
| Logd | 5.158 |
| Compound Name | [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-octanoyloxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl decanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 628.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.434 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 628.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.7456242000000035 |
| Inchi | InChI=1S/C38H60O7/c1-7-9-11-13-14-16-17-19-31(39)44-25-28-22-29-33-35(5,6)37(33,45-32(40)20-18-15-12-10-8-2)23-27(4)38(29,43)30-21-26(3)34(41)36(30,42)24-28/h21-22,27,29-30,33,42-43H,7-20,23-25H2,1-6H3/t27-,29+,30-,33-,36-,37+,38-/m1/s1 |
| Smiles | CCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)(C[C@H]([C@@]2([C@@H]4C=C(C(=O)[C@]4(C1)O)C)O)C)OC(=O)CCCCCCC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Cornigera (Plant) Rel Props:Source_db:cmaup_ingredients