Gemmacolide H
PubChem CID: 46236356
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| Compound Synonyms | Gemmacolide H, CHEBI:68210, ((1S,2S,3R,4R,7R,8S,10E,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro(6-oxatricyclo(11.4.0.03,7)heptadec-10-ene-17,2'-oxirane)-14-yl) acetate, (1's,2R,2's,3'r,4'r,7'r,8's,10'z,12's,13'r,14's,16'r)-12',14',16'-Tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro(oxirane-2,17'-tricyclo(11.4.0.0,)heptadecan)-10'-en-2'-yl acetic acid, (1's,2R,2's,3'r,4'r,7'r,8's,10'z,12's,13'r,14's,16'r)-12',14',16'-Tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0,]heptadecan]-10'-en-2'-yl acetic acid, [(1S,2S,3R,4R,7R,8S,10E,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-14-yl] acetate, Gemmacolide H, (rel)-, CHEMBL1812328, Q27136703 |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,3R,4R,7R,8S,10E,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-14-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C28H35ClO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOPGXGVLWJRPKF-GBGQAHMFSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -4.254 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.627 |
| Compound Name | Gemmacolide H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.182 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.182 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 599.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8197798000000014 |
| Inchi | InChI=1S/C28H35ClO12/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/h8-9,13,18-24,35H,1,10-11H2,2-7H3/b9-8+/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](C[C@H]([C@]34CO4)OC(=O)C)OC(=O)C)([C@H](/C=C/C(=C)[C@@H]2Cl)OC(=O)C)C)OC(=O)C)O |
| Nring | 4.0 |
| 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