[(2S,3S,3aR,4S,5R,6S,6aS,7R,8R,10R,10aR,10bS)-5-[[(2E,4E)-deca-2,4-dienoyl]oxymethyl]-3,3a,4,5,6,8,10a-heptahydroxy-2,10-dimethyl-8-prop-1-en-2-yl-1,2,3,4,6,6a,7,9,10,10b-decahydrobenzo[e]azulen-7-yl] benzoate
PubChem CID: 73350392
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| Compound Synonyms | CHEMBL2376826 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,3S,3aR,4S,5R,6S,6aS,7R,8R,10R,10aR,10bS)-5-[[(2E,4E)-deca-2,4-dienoyl]oxymethyl]-3,3a,4,5,6,8,10a-heptahydroxy-2,10-dimethyl-8-prop-1-en-2-yl-1,2,3,4,6,6a,7,9,10,10b-decahydrobenzo[e]azulen-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C37H52O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAPRQAJGDAZICI-UMYSLSSFSA-N |
| Fcsp3 | 0.6216216216216216 |
| Logs | -3.991 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.431 |
| Compound Name | [(2S,3S,3aR,4S,5R,6S,6aS,7R,8R,10R,10aR,10bS)-5-[[(2E,4E)-deca-2,4-dienoyl]oxymethyl]-3,3a,4,5,6,8,10a-heptahydroxy-2,10-dimethyl-8-prop-1-en-2-yl-1,2,3,4,6,6a,7,9,10,10b-decahydrobenzo[e]azulen-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 672.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.351 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 672.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.5013344 |
| Inchi | InChI=1S/C37H52O11/c1-6-7-8-9-10-11-15-18-27(38)47-21-35(44)30(40)28-31(48-32(41)25-16-13-12-14-17-25)34(43,22(2)3)20-24(5)36(28,45)26-19-23(4)29(39)37(26,46)33(35)42/h10-18,23-24,26,28-31,33,39-40,42-46H,2,6-9,19-21H2,1,3-5H3/b11-10+,18-15+/t23-,24+,26-,28-,29-,30-,31+,33+,34+,35+,36-,37+/m0/s1 |
| Smiles | CCCCC/C=C/C=C/C(=O)OC[C@]1([C@H]([C@H]2[C@H]([C@@](C[C@H]([C@@]2([C@@H]3C[C@@H]([C@@H]([C@]3([C@@H]1O)O)O)C)O)C)(C(=C)C)O)OC(=O)C4=CC=CC=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all