[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E,5E)-nona-1,3,5-trienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate
PubChem CID: 162650645
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| Compound Synonyms | CHEMBL4748409, [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E,5E)-nona-1,3,5-trienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E,5E)-nona-1,3,5-trienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C37H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOUIDWZGKWVPTO-WEMWELLCSA-N |
| Fcsp3 | 0.5135135135135135 |
| Logs | -3.486 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.809 |
| Compound Name | [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E,5E)-nona-1,3,5-trienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 646.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.043612685106385 |
| Inchi | InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h8-19,23,25-26,28-30,32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,25-,26+,28-,29+,30-,32-,33+,34-,35-,36+,37+/m1/s1 |
| Smiles | CCC/C=C/C=C/C=C/[C@]12O[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)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Odora (Plant) Rel Props:Source_db:cmaup_ingredients