[(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
PubChem CID: 127038842
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| Compound Synonyms | CHEMBL3740730, [dihydroxy-(hydroxymethyl)-isopropenyl-dimethyl-oxo-[(1E,3E)-tetradeca-1,3-dienyl][?]yl] acetate |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C37H52O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRCRDEQDVIBZMS-RYQBVCLZSA-N |
| Fcsp3 | 0.7297297297297297 |
| Logs | -3.732 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.567 |
| Compound Name | [(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.356 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 656.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.620340600000003 |
| Inchi | InChI=1S/C37H52O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-34-45-31-27-30-33(21-38,44-30)32(41)35(42)26(20-23(4)28(35)40)37(27,47-34)24(5)29(43-25(6)39)36(31,46-34)22(2)3/h16-20,24,26-27,29-32,38,41-42H,2,7-15,21H2,1,3-6H3/b17-16+,19-18+/t24-,26-,27+,29-,30+,31-,32-,33+,34?,35-,36+,37+/m1/s1 |
| Smiles | CCCCCCCCCC/C=C/C=C/C12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients