23-Hydroxytubocapsanolide A
PubChem CID: 16680371
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| Compound Synonyms | 23-HYDROXYTUBOCAPSANOLIDE A, CHEBI:66327, 5beta,6beta:16alpha,17alpha-diepoxy-4beta,23-dihydroxy-1-oxo-witha-2,24-dienolide, (1S,2R,6S,7R,9R,11S,12S,14R,16S,17S)-6-hydroxy-16-[(1R)-1-[(2S,3S)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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)-4-Hydroxy-17-{(1R)-1-[(2S,3S)-3-hydroxy-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-5,6:16,17-diepoxyandrost-2-en-1-one, (1S,2R,6S,7R,9R,11S,12S,14R,16S,17S)-6-hydroxy-16-((1R)-1-((2S,3S)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-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)-4-hydroxy-17-((1R)-1-((2S,3S)-3-hydroxy-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-5,6:16,17-diepoxyandrost-2-en-1-one, CHEMBL389413, Q27134874, 937800-55-0 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,6S,7R,9R,11S,12S,14R,16S,17S)-6-hydroxy-16-[(1R)-1-[(2S,3S)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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 | 1.8 |
| Molecular Formula | C28H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZTDAKBMARSMGBP-FVMAOMGMSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.375 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.525 |
| Compound Name | 23-Hydroxytubocapsanolide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 484.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.865351800000002 |
| Inchi | InChI=1S/C28H36O7/c1-12-13(2)24(32)33-23(22(12)31)14(3)27-21(34-27)11-17-15-10-20-28(35-20)19(30)7-6-18(29)26(28,5)16(15)8-9-25(17,27)4/h6-7,14-17,19-23,30-31H,8-11H2,1-5H3/t14-,15-,16+,17+,19+,20-,21-,22+,23+,25+,26+,27-,28-/m1/s1 |
| Smiles | CC1=C(C(=O)O[C@H]([C@H]1O)[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