Molecules/[(1R,11S,12S,13R,21R,22S,23S,24S)-13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-24-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-23-yl]-dimethylazanium
[(1R,11S,12S,13R,21R,22S,23S,24S)-13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-24-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-23-yl]-dimethylazanium
[(1R,11S,12S,13R,21R,22S,23S,24S)-13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-24-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-23-yl]-dimethylazanium
Molecular Identity
[(1R,11S,12S,13R,21R,22S,23S,24S)-13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-24-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-23-yl]-dimethylazanium
[(1R,11S,12S,13R,21R,22S,23S,24S)-13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-24-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-23-yl]-dimethylazanium
PubChem CID: 42626825
2D Structure
Properties
C51H71N2O22+
Molecular Formula
1064.10
Molecular Weight
g/mol
1063.4498
Exact Mass
Da
-0.1
XLogP
Drug-like (Lipinski: < 5)
328
TPSA
May have limited oral absorption
8
H-Bond Donors
22
H-Bond Acceptors
2140
Complexity
SMILES
Canonical SMILES
SMILES: CC1C(C(C(C(O1)OC2C(C(CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC6=C5OC7C(C(C(C6(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)C)O)(C)O)OC)(C)[N+](=O)[O-])[NH+](C)C)O)(C)O)OC)OC)(C)O)OIsomeric SMILES
SMILES: C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@](CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC6=C5O[C@H]7[C@H]([C@@H]([C@@H]([C@@]6(O7)C)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@]([C@H]([C@@H](O9)C)O)(C)O)OC)(C)[N+](=O)[O-])[NH+](C)C)O)(C)O)OC)OC)(C)O)OSynonyms(1)
RSD
Data from PubChem (NCBI)
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Molecular Structure
[(1R,11S,12S,13R,21R,22S,23S,24S)-13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-24-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-23-yl]-dimethylazanium
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Drug Network
Trials and conditions connected to [(1R,11S,12S,13R,21R,22S,23S,24S)-13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-24-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-23-yl]-dimethylazanium
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