Tubocapsanolide A
PubChem CID: 16680369
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| Compound Synonyms | TUBOCAPSANOLIDE A, CHEBI:66325, 5beta,6beta:16alpha,17alpha-diepoxy-4beta-hydroxy-1-oxo-witha-2,24-dienolide, (1S,2R,6S,7R,9R,11S,12S,14R,16S,17S)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadec-4-en-3-one, (4beta,5beta,6beta,16alpha,17alpha)-17-{(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-4-hydroxy-5,6:16,17-diepoxyandrost-2-en-1-one, (1S,2R,6S,7R,9R,11S,12S,14R,16S,17S)-16-((1R)-1-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-6-hydroxy-2,17-dimethyl-8,15-dioxahexacyclo(9.8.0.02,7.07,9.012,17.014,16)nonadec-4-en-3-one, (4beta,5beta,6beta,16alpha,17alpha)-17-((1R)-1-((2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-4-hydroxy-5,6:16,17-diepoxyandrost-2-en-1-one, CHEMBL227900, Q27134872, 937803-35-5 |
|---|---|
| Topological Polar Surface Area | 88.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,6S,7R,9R,11S,12S,14R,16S,17S)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadec-4-en-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C28H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RQGXOMVMGPVOQK-KAUDDYPASA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -5.049 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.891 |
| Compound Name | Tubocapsanolide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 468.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.465458000000002 |
| Inchi | InChI=1S/C28H36O6/c1-13-10-19(32-24(31)14(13)2)15(3)27-23(33-27)12-18-16-11-22-28(34-22)21(30)7-6-20(29)26(28,5)17(16)8-9-25(18,27)4/h6-7,15-19,21-23,30H,8-12H2,1-5H3/t15-,16-,17+,18+,19-,21+,22-,23-,25+,26+,27-,28-/m1/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]23[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=C[C@@H]7O)C)O6)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tubocapsicum Anomalum (Plant) Rel Props:Source_db:cmaup_ingredients