[(2R,3S,4S,6S)-4-acetyloxy-6-[[(3R,4S,5R,6S,7R,9S,11S,12S,14R)-6-[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6R)-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] propanoate
PubChem CID: 162857263
Connections displayed (default: 10).
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| Topological Polar Surface Area | 239.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | [(2R,3S,4S,6S)-4-acetyloxy-6-[[(3R,4S,5R,6S,7R,9S,11S,12S,14R)-6-[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6R)-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] propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C49H86N2O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTJIVRKEBWZBTM-HXIRPGALSA-N |
| Fcsp3 | 0.9183673469387756 |
| Logs | -4.792 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.493 |
| Compound Name | [(2R,3S,4S,6S)-4-acetyloxy-6-[[(3R,4S,5R,6S,7R,9S,11S,12S,14R)-6-[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6R)-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] propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 974.593 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 974.593 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 975.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.4823888 |
| Inchi | InChI=1S/C49H86N2O17/c1-18-33-47(10,11)42(58)40(57)37(54)24(3)22-48(12,68-35-21-32(51(16)17)38(55)28(7)61-35)43(66-46-39(56)31(50(14)15)20-25(4)60-46)26(5)41(27(6)45(59)63-33)65-36-23-49(13,67-30(9)52)44(29(8)62-36)64-34(53)19-2/h24-29,31-33,35-36,38-44,46,55-58H,18-23H2,1-17H3/t24-,25+,26+,27+,28+,29+,31-,32+,33+,35+,36+,38+,39-,40+,41-,42+,43-,44-,46+,48+,49-/m0/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)CC)(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