(1R,4S,7R,9S,14R)-7-[(1R,2R,6S,9R,11S,13R,14S,17S,18S)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.02,6.02,17.06,14.09,13]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-10,12-diene-5,15-dione
PubChem CID: 163056956
Connections displayed (default: 10).
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| Topological Polar Surface Area | 111.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,4S,7R,9S,14R)-7-[(1R,2R,6S,9R,11S,13R,14S,17S,18S)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.02,6.02,17.06,14.09,13]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-10,12-diene-5,15-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C40H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XBEKEEHRCHYJLE-KUIBVCACSA-N |
| Fcsp3 | 0.625 |
| Logs | -6.077 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.411 |
| Compound Name | (1R,4S,7R,9S,14R)-7-[(1R,2R,6S,9R,11S,13R,14S,17S,18S)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.02,6.02,17.06,14.09,13]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-10,12-diene-5,15-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 666.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.135065604081634 |
| Inchi | InChI=1S/C40H42O9/c1-35-16-28(48-33(42)24(35)9-11-38-19-45-32(41)25(38)5-4-6-29(35)38)22-15-26-23-7-8-30-36(2)17-27(21-10-14-44-18-21)49-37(36,3)12-13-39(30)20-46-34(43)40(23,39)31(22)47-26/h4-8,10,14-15,18,23-28,30-31H,9,11-13,16-17,19-20H2,1-3H3/t23-,24-,25+,26+,27+,28-,30-,31-,35+,36-,37-,38-,39+,40-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]34COC(=O)[C@]35[C@H](C=C[C@@H]4[C@]1(C[C@H](O2)C6=COC=C6)C)[C@@H]7C=C([C@H]5O7)[C@H]8C[C@]9([C@H](CC[C@]12C9=CC=C[C@H]1C(=O)OC2)C(=O)O8)C |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Brachypodum (Plant) Rel Props:Source_db:cmaup_ingredients