[(1R,2R,6R,10S,11R,13S,14R,15R)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
PubChem CID: 73351893
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| Compound Synonyms | CHEMBL2375790 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,6R,10S,11R,13S,14R,15R)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C35H52O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFCYJOSYKJZRIJ-UHNTWSMTSA-N |
| Fcsp3 | 0.7428571428571429 |
| Logs | -0.195 |
| Rotatable Bond Count | 14.0 |
| Logd | -1.04 |
| Compound Name | [(1R,2R,6R,10S,11R,13S,14R,15R)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.371 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 584.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.535922800000001 |
| Inchi | InChI=1S/C35H52O7/c1-8-10-11-12-13-14-15-16-28(37)42-35-30(33(35,6)7)27-19-24(20-36)18-25-26(17-22(4)29(25)38)34(27,40)23(5)31(35)41-32(39)21(3)9-2/h9,17,19,23,25-27,30-31,36,40H,8,10-16,18,20H2,1-7H3/b21-9+/t23-,25-,26-,27+,30-,31-,34+,35-/m1/s1 |
| Smiles | CCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@@H]4[C@H]([C@]3([C@@H]([C@H]2OC(=O)/C(=C/C)/C)C)O)C=C(C4=O)C)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients