Anomanolide D
PubChem CID: 44423065
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| Compound Synonyms | anomanolide D, (1R,4R,5R)-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)-4-hydroxy-4,5-dimethyl-2-oxabicyclo(3.2.1)octan-3-one, (1R,4R,5R)-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]-4-hydroxy-4,5-dimethyl-2-oxabicyclo[3.2.1]octan-3-one, CHEMBL410742, 937803-43-5 |
|---|---|
| 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 | 13.0 |
| Iupac Name | (1R,4R,5R)-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]-4-hydroxy-4,5-dimethyl-2-oxabicyclo[3.2.1]octan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C28H39ClO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SHCLKNUPAXEEPB-XVCVBXNTSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.309 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.472 |
| Compound Name | Anomanolide D |
| 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 | -3.947803000000002 |
| Inchi | InChI=1S/C28H39ClO8/c1-23-11-16(17(12-23)37-22(33)26(23,4)34)27(35)21(32)10-15-13-9-18(29)28(36)20(31)6-5-19(30)25(28,3)14(13)7-8-24(15,27)2/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(C4C[C@@]5(C[C@H]4OC(=O)[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 | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tubocapsicum Anomalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all