[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-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] pentanoate
PubChem CID: 155535059
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| Compound Synonyms | CHEMBL4471778 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| 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)-nona-1,3-dienyl]-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] pentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C35H48O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVVRSNBQOBTTIZ-DSXNIODISA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.721 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.461 |
| Compound Name | [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-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] pentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 628.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 628.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.734205800000002 |
| Inchi | InChI=1S/C35H48O10/c1-7-9-11-12-13-14-15-17-32-43-29-25-28-31(19-36,42-28)30(39)33(40)23(18-21(5)26(33)38)35(25,45-32)22(6)27(34(29,44-32)20(3)4)41-24(37)16-10-8-2/h13-15,17-18,22-23,25,27-30,36,39-40H,3,7-12,16,19H2,1-2,4-6H3/b14-13+,17-15+/t22-,23-,25+,27-,28+,29-,30-,31+,32-,33-,34+,35+/m1/s1 |
| Smiles | CCCCC/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)CCCC)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 Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients