[(2R,3S,4R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(4S,5S,6R,7R,9S,10S,11E,13E,16S)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
PubChem CID: 162891886
Connections displayed (default: 10).
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| Topological Polar Surface Area | 206.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(2R,3S,4R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(4S,5S,6R,7R,9S,10S,11E,13E,16S)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C41H67NO15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVTMRUKLMXPAKO-XZDKVDJOSA-N |
| Fcsp3 | 0.8048780487804879 |
| Logs | -4.456 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.483 |
| Compound Name | [(2R,3S,4R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(4S,5S,6R,7R,9S,10S,11E,13E,16S)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 813.451 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 813.451 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 814.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.191169800000001 |
| Inchi | InChI=1S/C41H67NO15/c1-11-15-31(46)55-39-26(5)52-33(22-41(39,7)49)56-36-25(4)53-40(35(48)34(36)42(8)9)57-37-28(18-19-43)20-23(2)29(45)17-14-12-13-16-24(3)51-32(47)21-30(38(37)50-10)54-27(6)44/h12-14,17,19,23-26,28-30,33-40,45,48-49H,11,15-16,18,20-22H2,1-10H3/b13-12+,17-14+/t23-,24-,25-,26+,28-,29+,30-,33+,34+,35+,36+,37+,38-,39-,40+,41+/m0/s1 |
| Smiles | CCCC(=O)O[C@H]1[C@H](O[C@@H](C[C@@]1(C)O)O[C@@H]2[C@@H](O[C@@H]([C@@H]([C@H]2N(C)C)O)O[C@@H]3[C@H](C[C@@H]([C@@H](/C=C/C=C/C[C@@H](OC(=O)C[C@@H]([C@@H]3OC)OC(=O)C)C)O)C)CC=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thespesia Populnea (Plant) Rel Props:Source_db:cmaup_ingredients