Anomanolide B
PubChem CID: 44423054
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| Compound Synonyms | anomanolide B, (1R,4R,5R)-4-hydroxy-4,5-dimethyl-7-((4S,5S,6S,8S,9S,10R,13S,14S,17S)-4,5,6,17-tetrahydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta(a)phenanthren-17-yl)-2-oxabicyclo(3.2.1)octan-3-one, (1R,4R,5R)-4-hydroxy-4,5-dimethyl-7-[(4S,5S,6S,8S,9S,10R,13S,14S,17S)-4,5,6,17-tetrahydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[3.2.1]octan-3-one, CHEMBL227868, 937803-40-2 |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,4R,5R)-4-hydroxy-4,5-dimethyl-7-[(4S,5S,6S,8S,9S,10R,13S,14S,17S)-4,5,6,17-tetrahydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[3.2.1]octan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C28H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIUICDUSPHFGCI-BXVBWOAGSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.737 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.035 |
| Compound Name | Anomanolide B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.545244000000002 |
| Inchi | InChI=1S/C28H40O8/c1-23-12-17(18(13-23)36-22(32)26(23,4)33)27(34)10-8-15-14-11-21(31)28(35)20(30)6-5-19(29)25(28,3)16(14)7-9-24(15,27)2/h5-6,14-18,20-21,30-31,33-35H,7-13H2,1-4H3/t14-,15-,16-,17?,18+,20-,21-,23+,24-,25-,26-,27-,28+/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C4C[C@@]5(C[C@H]4OC(=O)[C@]5(C)O)C)O)C[C@@H]([C@]6([C@@]3(C(=O)C=C[C@@H]6O)C)O)O |
| Nring | 6.0 |
| 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