[(1S,2S,3S,5S,6S,8R,9S,13R,14S,15R)-6-[[(1R,2S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate
PubChem CID: 162667054
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4787166 |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(1S,2S,3S,5S,6S,8R,9S,13R,14S,15R)-6-[[(1R,2S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C43H58O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTRANOJFDRYTMW-RCMUKASESA-N |
| Fcsp3 | 0.9302325581395348 |
| Logs | -5.052 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.578 |
| Compound Name | [(1S,2S,3S,5S,6S,8R,9S,13R,14S,15R)-6-[[(1R,2S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 782.388 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 782.388 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 782.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.658928800000001 |
| Inchi | InChI=1S/C43H58O13/c1-18(44)52-22-15-21-31-41(24(22)39-14-8-12-36(4,5)26(39)29(47)43(41,50)56-34(39)54-31)32(48)37(21,17-51-6)16-20-19-9-10-23-38-13-7-11-35(2,3)25(38)28(46)42(49)40(23,27(20)45)30(19)53-33(38)55-42/h19-26,28-31,33-34,46-47,49-50H,7-17H2,1-6H3/t19-,20+,21+,22-,23-,24-,25+,26+,28-,29-,30-,31-,33?,34?,37+,38+,39+,40-,41+,42-,43-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@H]3[C@]4([C@@H]1[C@]56CCCC([C@H]5[C@@H]([C@@]4(OC6O3)O)O)(C)C)C(=O)[C@]2(C[C@@H]7[C@@H]8CC[C@H]9[C@]12CCCC([C@H]1[C@@H]([C@]1([C@]9([C@H]8OC2O1)C7=O)O)O)(C)C)COC |
| Nring | 16.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients