[(2R,4R,5S)-6-acetyl-2-[(3S,5S,6R)-6-[(3S,6R)-2-acetyl-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-5-azido-2-ethyl-4-methyloxan-3-yl]oxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate

C69H89N7O18 — CID 161498987

IUPAC[(2R,4R,5S)-6-acetyl-2-[(3S,5S,6R)-6-[(3S,6R)-2-acetyl-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-5-azido-2-ethyl-4-methyloxan-3-yl]oxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
SMILESCCC1O[C@H](O[C@@H]2C(C(C)=O)O[C@@H](O[C@H]3C(C)C(N=[N+]=[N-])[C@@H](OCCCCCN(Cc4ccccc4)C(=O)OCc4ccccc4)O[C@H]3CC)C(OC(C)=O)C2OCc2ccccc2)[C@@H](N=[N+]=[N-])C(C)[C@@H]1O[C@@H]1OC(C(C)=O)[C@@H](C)[C@@H](OCc2ccccc2)C1OC(C)=O
InChIInChI=1S/C69H89N7O18/c1-10-52-57(41(3)54(72-74-70)65(88-52)82-36-26-16-25-35-76(37-48-27-17-12-18-28-48)69(81)85-40-51-33-23-15-24-34-51)92-68-64(87-47(9)80)61(84-39-50-31-21-14-22-32-50)62(60(93-68)45(7)78)94-66-55(73-75-71)42(4)58(53(11-2)89-66)91-67-63(86-46(8)79)59(43(5)56(90-67)44(6)77)83-38-49-29-19-13-20-30-49/h12-15,17-24,27-34,41-43,52-68H,10-11,16,25-26,35-40H2,1-9H3/t41?,42?,43-,52+,53?,54?,55+,56?,57+,58+,59-,60?,61?,62-,63?,64?,65+,66-,67+,68-/m1/s1
InChIKeyWGOXXFGJCPRAMR-RBZOJCNFSA-N
MW1304.50 g/mol
LogP11.37
Rot. Bonds31

About [(2R,4R,5S)-6-acetyl-2-[(3S,5S,6R)-6-[(3S,6R)-2-acetyl-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-5-azido-2-ethyl-4-methyloxan-3-yl]oxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate

[(2R,4R,5S)-6-acetyl-2-[(3S,5S,6R)-6-[(3S,6R)-2-acetyl-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-5-azido-2-ethyl-4-methyloxan-3-yl]oxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate (PubChem CID 161498987) has the molecular formula C69H89N7O18 and a molecular weight of 1304.50 g/mol. Its IUPAC name is [(2R,4R,5S)-6-acetyl-2-[(3S,5S,6R)-6-[(3S,6R)-2-acetyl-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-5-azido-2-ethyl-4-methyloxan-3-yl]oxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,5S)-6-acetyl-2-[(3S,5S,6R)-6-[(3S,6R)-2-acetyl-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-5-azido-2-ethyl-4-methyloxan-3-yl]oxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
PubChem CID161498987
Molecular FormulaC69H89N7O18
Molecular Weight1304.50 g/mol
Exact Mass1303.63
IUPAC Name[(2R,4R,5S)-6-acetyl-2-[(3S,5S,6R)-6-[(3S,6R)-2-acetyl-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-5-azido-2-ethyl-4-methyloxan-3-yl]oxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
SMILESCCC1O[C@H](O[C@@H]2C(C(C)=O)O[C@@H](O[C@H]3C(C)C(N=[N+]=[N-])[C@@H](OCCCCCN(Cc4ccccc4)C(=O)OCc4ccccc4)O[C@H]3CC)C(OC(C)=O)C2OCc2ccccc2)[C@@H](N=[N+]=[N-])C(C)[C@@H]1O[C@@H]1OC(C(C)=O)[C@@H](C)[C@@H](OCc2ccccc2)C1OC(C)=O
InChIInChI=1S/C69H89N7O18/c1-10-52-57(41(3)54(72-74-70)65(88-52)82-36-26-16-25-35-76(37-48-27-17-12-18-28-48)69(81)85-40-51-33-23-15-24-34-51)92-68-64(87-47(9)80)61(84-39-50-31-21-14-22-32-50)62(60(93-68)45(7)78)94-66-55(73-75-71)42(4)58(53(11-2)89-66)91-67-63(86-46(8)79)59(43(5)56(90-67)44(6)77)83-38-49-29-19-13-20-30-49/h12-15,17-24,27-34,41-43,52-68H,10-11,16,25-26,35-40H2,1-9H3/t41?,42?,43-,52+,53?,54?,55+,56?,57+,58+,59-,60?,61?,62-,63?,64?,65+,66-,67+,68-/m1/s1
InChIKeyWGOXXFGJCPRAMR-RBZOJCNFSA-N
XLogP11.37
TPSA306.10 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001304.50
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [(2R,4R,5S)-6-acetyl-2-[(3S,5S,6R)-6-[(3S,6R)-2-acetyl-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-5-azido-2-ethyl-4-methyloxan-3-yl]oxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,3S,6R)-3-[(2R,3S,5S)-5-[(2R,4R,5S)-6-acetyl-3-acetyloxy-5-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-methyloxane-2-carboxylate
CID 158613526
[(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-methyloxan-2-yl]methyl acetate;carbon dioxide
CID 159502625
[(3S,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 118909386
(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-6-[5-[benzyl-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]amino]pentoxy]-5-hydroxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 71813280
methyl (3R,4R,6S)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-hydroxy-5-methyloxane-2-carboxylate
CID 158182072
[(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate
CID 121355222
methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 89172691
methyl (2S,3S,4R,5S,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-diazido-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate
CID 54577253
1-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]ethanone
CID 159704724
[(2R,3S,4R,5R,6R)-5-azido-6-[(2S,3R,4S,5R,6R)-5-benzoyloxy-6-[5-[[4-(benzoyloxymethyl)phenyl]methoxycarbonyl-benzylamino]pentoxy]-4-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethoxymethyl]oxan-3-yl]oxy-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 71812359
benzyl N-[5-[(2R,4R,5S)-3-acetamido-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxypentyl]-N-benzylcarbamate
CID 161101458
[6-[4-acetyloxy-5-[2-acetyloxy-3,5-diazido-6-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)-4-methyloxan-3-yl] acetate
CID 167614723

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S)-6-acetyl-2-[(3S,5S,6R)-6-[(3S,6R)-2-acetyl-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-5-azido-2-ethyl-4-methyloxan-3-yl]oxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,4R,5S)-6-acetyl-2-[(3S,5S,6R)-6-[(3S,6R)-2-acetyl-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-5-azido-2-ethyl-4-methyloxan-3-yl]oxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate (CID 161498987) is [(2R,4R,5S)-6-acetyl-2-[(3S,5S,6R)-6-[(3S,6R)-2-acetyl-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-5-azido-2-ethyl-4-methyloxan-3-yl]oxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,4R,5S)-6-acetyl-2-[(3S,5S,6R)-6-[(3S,6R)-2-acetyl-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-5-azido-2-ethyl-4-methyloxan-3-yl]oxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,4R,5S)-6-acetyl-2-[(3S,5S,6R)-6-[(3S,6R)-2-acetyl-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-5-azido-2-ethyl-4-methyloxan-3-yl]oxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate is CCC1O[C@H](O[C@@H]2C(C(C)=O)O[C@@H](O[C@H]3C(C)C(N=[N+]=[N-])[C@@H](OCCCCCN(Cc4ccccc4)C(=O)OCc4ccccc4)O[C@H]3CC)C(OC(C)=O)C2OCc2ccccc2)[C@@H](N=[N+]=[N-])C(C)[C@@H]1O[C@@H]1OC(C(C)=O)[C@@H](C)[C@@H](OCc2ccccc2)C1OC(C)=O.
What is the InChIKey of [(2R,4R,5S)-6-acetyl-2-[(3S,5S,6R)-6-[(3S,6R)-2-acetyl-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-5-azido-2-ethyl-4-methyloxan-3-yl]oxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is WGOXXFGJCPRAMR-RBZOJCNFSA-N. The full InChI is InChI=1S/C69H89N7O18/c1-10-52-57(41(3)54(72-74-70)65(88-52)82-36-26-16-25-35-76(37-48-27-17-12-18-28-48)69(81)85-40-51-33-23-15-24-34-51)92-68-64(87-47(9)80)61(84-39-50-31-21-14-22-32-50)62(60(93-68)45(7)78)94-66-55(73-75-71)42(4)58(53(11-2)89-66)91-67-63(86-46(8)79)59(43(5)56(90-67)44(6)77)83-38-49-29-19-13-20-30-49/h12-15,17-24,27-34,41-43,52-68H,10-11,16,25-26,35-40H2,1-9H3/t41?,42?,43-,52+,53?,54?,55+,56?,57+,58+,59-,60?,61?,62-,63?,64?,65+,66-,67+,68-/m1/s1.
What are the key properties of [(2R,4R,5S)-6-acetyl-2-[(3S,5S,6R)-6-[(3S,6R)-2-acetyl-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-5-azido-2-ethyl-4-methyloxan-3-yl]oxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate?
[(2R,4R,5S)-6-acetyl-2-[(3S,5S,6R)-6-[(3S,6R)-2-acetyl-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-5-azido-2-ethyl-4-methyloxan-3-yl]oxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 1304.50 g/mol, XLogP of 11.37, 31 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S)-6-acetyl-2-[(3S,5S,6R)-6-[(3S,6R)-2-acetyl-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-5-azido-2-ethyl-4-methyloxan-3-yl]oxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 161498987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).