[(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate
PubChem CID: 73354873
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| Compound Synonyms | CHEMBL2375791 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C40H62O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUEBPOLGBRSPMP-WIVYDGDASA-N |
| Fcsp3 | 0.775 |
| Logs | -4.403 |
| Rotatable Bond Count | 20.0 |
| Logd | 4.682 |
| Compound Name | [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.45 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 654.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.967059800000001 |
| Inchi | InChI=1S/C40H62O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(42)46-26-30-24-31-32(23-27(2)35(31)43)39(45)28(3)37(44)40(47-29(4)41)36(33(39)25-30)38(40,5)6/h14-15,23,25,28,31-33,36-37,44-45H,7-13,16-22,24,26H2,1-6H3/b15-14-/t28-,31-,32-,33+,36-,37-,39+,40-/m1/s1 |
| Smiles | CCCCCCCC/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)([C@@H]([C@H]([C@@]2([C@@H]4C=C(C(=O)[C@@H]4C1)C)O)C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients