Tubonolide A
PubChem CID: 16680535
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| Compound Synonyms | TUBONOLIDE A, (1R,4R,5S,7R)-7-((4S,5R,6S,8S,9S,10R,13S,14S,16R,17S)-6-chloro-4,5,16,17-tetrahydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta(a)phenanthren-17-yl)-5-hydroxy-4,5-dimethyl-2-oxabicyclo(2.2.2)octan-3-one, (1R,4R,5S,7R)-7-[(4S,5R,6S,8S,9S,10R,13S,14S,16R,17S)-6-chloro-4,5,16,17-tetrahydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-5-hydroxy-4,5-dimethyl-2-oxabicyclo[2.2.2]octan-3-one, (1R,4R,6R,8S)-6-((4S,5R,6S,8S,9S,10R,13S,14S,16R,17S)-6-chloro-4,5,16,17-tetrahydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta(a)phenanthren-17-yl)-8-hydroxy-4,8-dimethyl-2-oxabicyclo(2.2.2)octan-3-one, (1R,4R,6R,8S)-6-[(4S,5R,6S,8S,9S,10R,13S,14S,16R,17S)-6-chloro-4,5,16,17-tetrahydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-8-hydroxy-4,8-dimethyl-2-oxabicyclo[2.2.2]octan-3-one, CHEMBL376357, 937803-44-6 |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,4R,5S,7R)-7-[(4S,5R,6S,8S,9S,10R,13S,14S,16R,17S)-6-chloro-4,5,16,17-tetrahydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-5-hydroxy-4,5-dimethyl-2-oxabicyclo[2.2.2]octan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C28H39ClO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFPFCWYNJCFMEV-YORLCXCQSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.25 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.997 |
| Compound Name | Tubonolide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.233 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.233 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 539.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7399030000000026 |
| Inchi | InChI=1S/C28H39ClO8/c1-23-8-7-14-13(9-18(29)28(36)20(31)6-5-19(30)26(14,28)4)15(23)10-21(32)27(23,35)16-11-24(2)22(33)37-17(16)12-25(24,3)34/h5-6,13-18,20-21,31-32,34-36H,7-12H2,1-4H3/t13-,14+,15+,16-,17-,18+,20+,21-,23+,24+,25+,26+,27-,28+/m1/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@]2([C@@H]4C[C@]5(C(=O)O[C@@H]4C[C@]5(C)O)C)O)O)C[C@@H]([C@]6([C@@]3(C(=O)C=C[C@@H]6O)C)O)Cl |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helichrysum Anomalum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Tubocapsicum Anomalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all