[(4S,5R,6R,9S,10R,12S,14R)-7-(2,3-dimethylbutanoyloxymethyl)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-12-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
PubChem CID: 117982702
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| Compound Synonyms | SCHEMBL16604677 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(4S,5R,6R,9S,10R,12S,14R)-7-(2,3-dimethylbutanoyloxymethyl)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-12-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Is Pains | False |
| Molecular Formula | C38H60O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRBORMWOMVVXBU-SGFLKHJXSA-N |
| Fcsp3 | 0.8157894736842105 |
| Rotatable Bond Count | 17.0 |
| Compound Name | [(4S,5R,6R,9S,10R,12S,14R)-7-(2,3-dimethylbutanoyloxymethyl)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-12-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 644.429 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 644.429 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 644.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.849118000000002 |
| Inchi | InChI=1S/C38H60O8/c1-9-10-11-12-13-14-15-16-17-18-29(39)46-37-21-25(5)36-20-24(4)31(40)38(36,44)32(41)27(22-45-34(43)26(6)23(2)3)19-28(33(36)42)30(37)35(37,7)8/h19-20,23,25-26,28,30-32,40-41,44H,9-18,21-22H2,1-8H3/t25-,26?,28+,30-,31+,32-,36?,37+,38-/m1/s1 |
| Smiles | CCCCCCCCCCCC(=O)O[C@@]12C[C@H](C34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)COC(=O)C(C)C(C)C)O)O)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients