[(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] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 162662551
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| Compound Synonyms | CHEMBL4781076, [(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] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| 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] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C39H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBQWOMXEQXUOTL-LRMVXQQHSA-N |
| Fcsp3 | 0.4871794871794871 |
| Logs | -3.444 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.791 |
| 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] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 688.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 688.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 688.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -6.276674000000003 |
| Inchi | InChI=1S/C39H44O11/c1-6-7-8-9-10-11-12-19-36-48-33-29-32-35(21-40,47-32)34(44)37(45)27(20-23(4)30(37)43)39(29,50-36)24(5)31(38(33,49-36)22(2)3)46-28(42)18-15-25-13-16-26(41)17-14-25/h8-20,24,27,29,31-34,40-41,44-45H,2,6-7,21H2,1,3-5H3/b9-8+,11-10+,18-15+,19-12+/t24-,27-,29+,31-,32+,33-,34-,35+,36-,37-,38+,39+/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)/C=C/C7=CC=C(C=C7)O)C)C=C(C6=O)C)O)O)CO |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Odora (Plant) Rel Props:Source_db:cmaup_ingredients