[(1S,4S,5S,6R,9S,10R,11R,12R,14R)-5,6-dihydroxy-3,7,11,14-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (E)-2-methylbut-2-enoate
PubChem CID: 155515804
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| Compound Synonyms | CHEMBL4442436 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10R,11R,12R,14R)-5,6-dihydroxy-3,7,11,14-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C30H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMQVWZKEFSFWCH-NQJQKNLOSA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -4.414 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.428 |
| Compound Name | [(1S,4S,5S,6R,9S,10R,11R,12R,14R)-5,6-dihydroxy-3,7,11,14-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 512.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.591286600000002 |
| Inchi | InChI=1S/C30H40O7/c1-9-15(3)26(33)36-14-28(8)21-12-19(7)29-13-18(6)25(37-27(34)16(4)10-2)30(29,35)23(31)17(5)11-20(22(21)28)24(29)32/h9-11,13,19-23,25,31,35H,12,14H2,1-8H3/b15-9+,16-10-/t19-,20+,21-,22+,23-,25+,28-,29+,30+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)OC[C@@]1([C@H]2[C@@H]1[C@@H]3C=C([C@H]([C@@]4([C@H](C(=C[C@@]4(C3=O)[C@@H](C2)C)C)OC(=O)/C(=C\C)/C)O)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients