Capsicodendrin
PubChem CID: 44419494
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| Compound Synonyms | Capsicodendrin, 74749-35-2, ((1S,2S,7S,8R,13S)-15-((1S,4R,4aS,8aS)-4-acetyloxy-1-formyl-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl)-11-hydroxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo(8.6.0.01,13.02,7)hexadec-9-en-8-yl) acetate, [(1S,2S,7S,8R,13S)-15-[(1S,4R,4aS,8aS)-4-acetyloxy-1-formyl-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl]-11-hydroxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.01,13.02,7]hexadec-9-en-8-yl] acetate, CHEMBL376261 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,7S,8R,13S)-15-[(1S,4R,4aS,8aS)-4-acetyloxy-1-formyl-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl]-11-hydroxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.01,13.02,7]hexadec-9-en-8-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C34H48O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASRYDWWUAZEWIH-QXSHUVCSSA-N |
| Fcsp3 | 0.7941176470588235 |
| Logs | -4.797 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.427 |
| Compound Name | Capsicodendrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 616.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4287376000000025 |
| Inchi | InChI=1S/C34H48O10/c1-18(36)40-22-15-20-26(38)42-28-34(20,32(8)14-10-12-30(5,6)25(22)32)44-27(43-28)21-16-23(41-19(2)37)24-29(3,4)11-9-13-31(24,7)33(21,39)17-35/h15-17,22-28,38-39H,9-14H2,1-8H3/t22-,23-,24+,25+,26?,27?,28+,31+,32+,33-,34+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C=C2C(O[C@@H]3[C@@]2([C@@]4([C@@H]1C(CCC4)(C)C)C)OC(O3)C5=C[C@H]([C@@H]6[C@@]([C@]5(C=O)O)(CCCC6(C)C)C)OC(=O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamosma Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cinnamosma Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients