[(2S,3R,4R,6S)-4-acetyloxy-6-[[(3S,4S,5R,6R,7S,9R,11R,12S,14S)-6-[(2R,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-11,12-dihydroxy-3,5,7,9,13,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-2,4-dimethyloxan-3-yl] acetate
PubChem CID: 162874670
Connections displayed (default: 10).
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| Topological Polar Surface Area | 239.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | [(2S,3R,4R,6S)-4-acetyloxy-6-[[(3S,4S,5R,6R,7S,9R,11R,12S,14S)-6-[(2R,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-11,12-dihydroxy-3,5,7,9,13,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-2,4-dimethyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C48H84N2O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFMCQWHSZUWDKN-MGLQBNBWSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.908 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.47 |
| Compound Name | [(2S,3R,4R,6S)-4-acetyloxy-6-[[(3S,4S,5R,6R,7S,9R,11R,12S,14S)-6-[(2R,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-11,12-dihydroxy-3,5,7,9,13,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-2,4-dimethyloxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 960.577 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 960.577 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 961.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9196214000000005 |
| Inchi | InChI=1S/C48H84N2O17/c1-18-33-46(10,11)41(57)39(56)36(53)23(2)21-47(12,67-34-20-32(50(16)17)37(54)27(6)60-34)42(65-45-38(55)31(49(14)15)19-24(3)59-45)25(4)40(26(5)44(58)63-33)64-35-22-48(13,66-30(9)52)43(28(7)61-35)62-29(8)51/h23-28,31-35,37-43,45,54-57H,18-22H2,1-17H3/t23-,24-,25-,26+,27+,28+,31-,32+,33+,34+,35-,37-,38-,39+,40+,41-,42-,43-,45-,47+,48-/m1/s1 |
| Smiles | CC[C@H]1C([C@@H]([C@H](C(=O)[C@@H](C[C@]([C@@H]([C@@H]([C@@H]([C@@H](C(=O)O1)C)O[C@@H]2C[C@@]([C@@H]([C@@H](O2)C)OC(=O)C)(C)OC(=O)C)C)O[C@@H]3[C@@H]([C@@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O)N(C)C)C)O)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Source_db:cmaup_ingredients