[(1S,2S,3R,4R,7R,8S,12S,13R,14S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadecan-14-yl] acetate
PubChem CID: 21592662
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 125.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 976.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3R,4R,7R,8S,12S,13R,14S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadecan-14-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C26H35ClO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEXFNQLRCIGWON-OHKCJQIGSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -4.138 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.489 |
| Compound Name | [(1S,2S,3R,4R,7R,8S,12S,13R,14S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadecan-14-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.197 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.197 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 527.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.210862000000001 |
| Inchi | InChI=1S/C26H35ClO9/c1-12-8-10-18(33-15(4)28)25(7)19(34-16(5)29)11-9-13(2)21(27)23-26(32,14(3)24(31)36-23)22(20(12)25)35-17(6)30/h14,18-23,32H,1-2,8-11H2,3-7H3/t14-,18-,19-,20+,21-,22-,23-,25+,26+/m0/s1 |
| Smiles | C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@H]3C(=C)CC[C@@H]([C@@]3([C@H](CCC(=C)[C@@H]2Cl)OC(=O)C)C)OC(=O)C)OC(=O)C)O |
| Nring | 3.0 |
| 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