[(1S,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17S)-2,16-diacetyloxy-8-chloro-17-(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate
PubChem CID: 24775061
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17S)-2,16-diacetyloxy-8-chloro-17-(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C26H32Cl2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WSDLCKVVFNSOJV-YJTWBHMGSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -3.832 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.704 |
| Compound Name | [(1S,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17S)-2,16-diacetyloxy-8-chloro-17-(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 575.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.079715600000002 |
| Inchi | InChI=1S/C26H32Cl2O10/c1-12-7-8-17(35-14(3)29)24(6)10-9-18(36-15(4)30)25(33,11-27)20(24)22(37-16(5)31)26(34)13(2)23(32)38-21(26)19(12)28/h7-10,13,17-22,33-34H,1,11H2,2-6H3/b8-7-/t13-,17-,18+,19-,20+,21-,22-,24+,25+,26-/m0/s1 |
| Smiles | C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@](C=C[C@H]([C@@]3(CCl)O)OC(=O)C)([C@H](/C=C\C(=C)[C@@H]2Cl)OC(=O)C)C)OC(=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Macleanii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anisomeles Indica (Plant) Rel Props:Source_db:cmaup_ingredients