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

C63H85N7O18 — CID 158613526

IUPACmethyl (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
SMILESCCC1O[C@H](O[C@H]2C(C)C(OC(C)=O)[C@H](O[C@H]3C(C)C(N=[N+]=[N-])[C@@H](OCCCCCN(Cc4ccccc4)C(=O)OCc4ccccc4)O[C@H]3CC)O[C@H]2C(=O)OC)[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/C63H85N7O18/c1-11-46-51(36(3)48(66-68-64)59(82-46)77-32-24-16-23-31-70(33-43-25-17-13-18-26-43)63(75)79-35-45-29-21-15-22-30-45)85-61-55(80-41(8)72)39(6)54(56(88-61)58(74)76-10)87-60-49(67-69-65)37(4)52(47(12-2)83-60)86-62-57(81-42(9)73)53(38(5)50(84-62)40(7)71)78-34-44-27-19-14-20-28-44/h13-15,17-22,25-30,36-39,46-57,59-62H,11-12,16,23-24,31-35H2,1-10H3/t36?,37?,38-,39?,46+,47?,48?,49+,50?,51+,52+,53-,54+,55?,56-,57?,59+,60-,61-,62+/m1/s1
InChIKeyHXCXHOVNEZPBHT-ZEWVWBGGSA-N
MW1228.40 g/mol
LogP10.00
Rot. Bonds28

About 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

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 (PubChem CID 158613526) has the molecular formula C63H85N7O18 and a molecular weight of 1228.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID158613526
Molecular FormulaC63H85N7O18
Molecular Weight1228.40 g/mol
Exact Mass1227.60
IUPAC Namemethyl (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
SMILESCCC1O[C@H](O[C@H]2C(C)C(OC(C)=O)[C@H](O[C@H]3C(C)C(N=[N+]=[N-])[C@@H](OCCCCCN(Cc4ccccc4)C(=O)OCc4ccccc4)O[C@H]3CC)O[C@H]2C(=O)OC)[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/C63H85N7O18/c1-11-46-51(36(3)48(66-68-64)59(82-46)77-32-24-16-23-31-70(33-43-25-17-13-18-26-43)63(75)79-35-45-29-21-15-22-30-45)85-61-55(80-41(8)72)39(6)54(56(88-61)58(74)76-10)87-60-49(67-69-65)37(4)52(47(12-2)83-60)86-62-57(81-42(9)73)53(38(5)50(84-62)40(7)71)78-34-44-27-19-14-20-28-44/h13-15,17-22,25-30,36-39,46-57,59-62H,11-12,16,23-24,31-35H2,1-10H3/t36?,37?,38-,39?,46+,47?,48?,49+,50?,51+,52+,53-,54+,55?,56-,57?,59+,60-,61-,62+/m1/s1
InChIKeyHXCXHOVNEZPBHT-ZEWVWBGGSA-N
XLogP10.00
TPSA306.10 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.40
LogP ≤ 510.00
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 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 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

[(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
[(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
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
[(3S,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 118909386
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
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-6-pent-4-enoxy-4-phenylmethoxyoxan-3-yl]oxyoxane-2-carboxylate
CID 11787437
(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
[(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate
CID 121355222
[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 88878992
methyl (3S,4S,6R)-3-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate
CID 163840108
[5-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-6-(hydroxymethyl)-4-phenylmethoxy-2-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-3-yl] benzoate;methyl 3-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-5-benzoyloxy-6-heptoxy-4-phenylmethoxyoxane-2-carboxylate
CID 158034291

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1O[C@H](O[C@H]2C(C)C(OC(C)=O)[C@H](O[C@H]3C(C)C(N=[N+]=[N-])[C@@H](OCCCCCN(Cc4ccccc4)C(=O)OCc4ccccc4)O[C@H]3CC)O[C@H]2C(=O)OC)[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 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?
The InChIKey is HXCXHOVNEZPBHT-ZEWVWBGGSA-N. The full InChI is InChI=1S/C63H85N7O18/c1-11-46-51(36(3)48(66-68-64)59(82-46)77-32-24-16-23-31-70(33-43-25-17-13-18-26-43)63(75)79-35-45-29-21-15-22-30-45)85-61-55(80-41(8)72)39(6)54(56(88-61)58(74)76-10)87-60-49(67-69-65)37(4)52(47(12-2)83-60)86-62-57(81-42(9)73)53(38(5)50(84-62)40(7)71)78-34-44-27-19-14-20-28-44/h13-15,17-22,25-30,36-39,46-57,59-62H,11-12,16,23-24,31-35H2,1-10H3/t36?,37?,38-,39?,46+,47?,48?,49+,50?,51+,52+,53-,54+,55?,56-,57?,59+,60-,61-,62+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1228.40 g/mol, XLogP of 10.00, 28 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158613526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).