[(2S,3R,4R,6S)-6-[(2S,3R,4R,5S,6R)-6-[[(4R,5S,6S,7R,9S,10R,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] acetate
PubChem CID: 163080552
Connections displayed (default: 10).
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| Topological Polar Surface Area | 200.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(2S,3R,4R,6S)-6-[(2S,3R,4R,5S,6R)-6-[[(4R,5S,6S,7R,9S,10R,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] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C37H61NO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOJFCOBMHWVESZ-DKTKLWATSA-N |
| Fcsp3 | 0.8108108108108109 |
| Logs | -3.733 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.393 |
| Compound Name | [(2S,3R,4R,6S)-6-[(2S,3R,4R,5S,6R)-6-[[(4R,5S,6S,7R,9S,10R,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] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 743.409 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 743.409 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 743.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.1386056 |
| Inchi | InChI=1S/C37H61NO14/c1-20-17-25(15-16-39)33(34(46-9)27(42)18-28(43)47-21(2)13-11-10-12-14-26(20)41)52-36-31(44)30(38(7)8)32(22(3)49-36)51-29-19-37(6,45)35(23(4)48-29)50-24(5)40/h10-12,14,16,20-23,25-27,29-36,41-42,44-45H,13,15,17-19H2,1-9H3/b11-10+,14-12+/t20-,21-,22-,23-,25-,26-,27+,29-,30+,31-,32-,33-,34-,35+,36+,37+/m0/s1 |
| Smiles | C[C@H]1C/C=C/C=C/[C@@H]([C@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)C)O[C@H]3C[C@@]([C@@H]([C@@H](O3)C)OC(=O)C)(C)O)N(C)C)O)CC=O)C)O |
| 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