[(1S,2S,3R,4R,7R,8S,12S,13S,14S,17S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate
PubChem CID: 11180285
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4R,7R,8S,12S,13S,14S,17S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C26H35ClO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HONCJSMMDBFKAX-XDIZXXIHSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -4.151 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.598 |
| Compound Name | [(1S,2S,3R,4R,7R,8S,12S,13S,14S,17S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.192 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.192 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 543.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8942558000000016 |
| Inchi | InChI=1S/C26H35ClO10/c1-12-7-8-17(34-14(3)28)24(6)18(35-15(4)29)9-10-25(11-33-25)20(24)22(36-16(5)30)26(32)13(2)23(31)37-21(26)19(12)27/h13,17-22,32H,1,7-11H2,2-6H3/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@H](CCC(=C)[C@@H]2Cl)OC(=O)C)([C@H](CC[C@@]34CO4)OC(=O)C)C)OC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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