[(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] hexanoate
PubChem CID: 155533812
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| Compound Synonyms | CHEMBL4469383 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| 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] hexanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C36H50O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCONVUFXNJIGJM-YGYZOSCRSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -3.711 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.704 |
| 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] hexanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.34 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 642.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.095373200000002 |
| Inchi | InChI=1S/C36H50O10/c1-7-9-11-12-13-14-16-18-33-44-30-26-29-32(20-37,43-29)31(40)34(41)24(19-22(5)27(34)39)36(26,46-33)23(6)28(35(30,45-33)21(3)4)42-25(38)17-15-10-8-2/h13-14,16,18-19,23-24,26,28-31,37,40-41H,3,7-12,15,17,20H2,1-2,4-6H3/b14-13+,18-16+/t23-,24-,26+,28-,29+,30-,31-,32+,33-,34-,35+,36+/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)CCCCC)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