[(1S,2S,3R,4R,7R,8S,12S,13S,14S,16R,17R)-2,14,16-triacetyloxy-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: 21607197
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL5410489 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | MDILJZNWKHVGLR-CCCDGKERSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 41.0 |
| Compound Name | [(1S,2S,3R,4R,7R,8S,12S,13S,14S,16R,17R)-2,14,16-triacetyloxy-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 | 600.197 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.197 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,3R,4R,7R,8S,12S,13S,14S,16R,17R)-2,14,16-triacetyloxy-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 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.870079000000001 |
| Inchi | InChI=1S/C28H37ClO12/c1-12-8-9-18(37-14(3)30)26(7)19(38-15(4)31)10-20(39-16(5)32)27(11-36-27)22(26)24(40-17(6)33)28(35)13(2)25(34)41-23(28)21(12)29/h13,18-24,35H,1,8-11H2,2-7H3/t13-,18-,19-,20+,21-,22+,23-,24-,26-,27+,28-/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](C[C@H]([C@]34CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O |
| Xlogp | 1.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C28H37ClO12 |
- 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