[(2R,3R,4R,6S)-6-[(2S,3R,4S,5S,6R)-6-[[(4S,5S,6R,7R,9S,10S,11E,13E,16S)-4,10-dihydroxy-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: 162929070
Connections displayed (default: 10).
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| Topological Polar Surface Area | 200.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(2R,3R,4R,6S)-6-[(2S,3R,4S,5S,6R)-6-[[(4S,5S,6R,7R,9S,10S,11E,13E,16S)-4,10-dihydroxy-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 | 1.9 |
| Molecular Formula | C39H65NO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZVYPSLDMXOITF-YRNYNXENSA-N |
| Fcsp3 | 0.8205128205128205 |
| Logs | -4.43 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.508 |
| Compound Name | [(2R,3R,4R,6S)-6-[(2S,3R,4S,5S,6R)-6-[[(4S,5S,6R,7R,9S,10S,11E,13E,16S)-4,10-dihydroxy-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 | 771.441 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 771.441 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 771.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.119240400000002 |
| Inchi | InChI=1S/C39H65NO14/c1-10-14-29(44)52-37-25(5)50-31(21-39(37,6)47)53-34-24(4)51-38(33(46)32(34)40(7)8)54-35-26(17-18-41)19-22(2)27(42)16-13-11-12-15-23(3)49-30(45)20-28(43)36(35)48-9/h11-13,16,18,22-28,31-38,42-43,46-47H,10,14-15,17,19-21H2,1-9H3/b12-11+,16-13+/t22-,23-,24-,25+,26-,27+,28-,31-,32-,33-,34-,35+,36-,37+,38+,39+/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)O)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