20-Hydroxytubocapsanolide A
PubChem CID: 16680370
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 20-HYDROXYTUBOCAPSANOLIDE A, CHEBI:66326, 5beta,6beta:16alpha,17alpha-diepoxy-4beta,20-dihydroxy-1-oxo-witha-2,24-dienolide, (1S,2R,6S,7R,9R,11S,12S,14R,16S,17S)-16-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-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-{(1S)-1-[(2R)-4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl}-4-hydroxy-5,6:16,17-diepoxyandrost-2-en-1-one, (1S,2R,6S,7R,9R,11S,12S,14R,16S,17S)-16-((1S)-1-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl)-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-((1S)-1-((2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl)-4-hydroxy-5,6:16,17-diepoxyandrost-2-en-1-one, CHEMBL447848, Q27134873, 937800-54-9 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,6S,7R,9R,11S,12S,14R,16S,17S)-16-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-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 | 1.7 |
| Molecular Formula | C28H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ONOYEGAYNUISOH-QTRSZHGFSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.713 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.195 |
| Compound Name | 20-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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7897518000000012 |
| Inchi | InChI=1S/C28H36O7/c1-13-10-20(33-23(31)14(13)2)26(5,32)28-22(35-28)12-17-15-11-21-27(34-21)19(30)7-6-18(29)25(27,4)16(15)8-9-24(17,28)3/h6-7,15-17,19-22,30,32H,8-12H2,1-5H3/t15-,16+,17+,19+,20-,21-,22-,24+,25+,26+,27-,28-/m1/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@](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)O)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