[(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-hydroxy-3-methoxy-phenyl)prop-2-enoate
PubChem CID: 162652837
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| Compound Synonyms | CHEMBL4751848, [(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-hydroxy-3-methoxy-phenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| 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-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C40H46O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLVLIYNTYQQBHI-YKIDUAEVSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.464 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.584 |
| 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-hydroxy-3-methoxy-phenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 718.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 718.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 718.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -6.374519815384619 |
| Inchi | InChI=1S/C40H46O12/c1-7-8-9-10-11-12-13-18-37-50-34-30-33-36(21-41,49-33)35(45)38(46)28(19-23(4)31(38)44)40(30,52-37)24(5)32(39(34,51-37)22(2)3)48-29(43)17-15-25-14-16-26(42)27(20-25)47-6/h9-20,24,28,30,32-35,41-42,45-46H,2,7-8,21H2,1,3-6H3/b10-9+,12-11+,17-15+,18-13+/t24-,28-,30+,32-,33+,34-,35-,36+,37-,38-,39+,40+/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)OC)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