(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

C47H56N4O14 — CID 71813280

IUPAC(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
SMILES[N-]=[N+]=N[C@H]1[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](O)[C@H](OCCCCCN(Cc3ccccc3)C(=O)OCc3ccc(CO)cc3)O[C@H]2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C47H56N4O14/c48-50-49-37-40(60-28-33-15-7-2-8-16-33)38(54)36(27-53)63-45(37)64-42-41(61-29-34-17-9-3-10-18-34)39(55)46(65-43(42)44(56)57)59-24-12-4-11-23-51(25-31-13-5-1-6-14-31)47(58)62-30-35-21-19-32(26-52)20-22-35/h1-3,5-10,13-22,36-43,45-46,52-55H,4,11-12,23-30H2,(H,56,57)/t36-,37-,38-,39-,40-,41-,42+,43-,45-,46-/m1/s1
InChIKeyFDCXTKMELKGSFF-XOHQUDJNSA-N
MW900.98 g/mol
LogP4.99
Rot. Bonds23

About (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

(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 (PubChem CID 71813280) has the molecular formula C47H56N4O14 and a molecular weight of 900.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71813280
Molecular FormulaC47H56N4O14
Molecular Weight900.98 g/mol
Exact Mass900.38
IUPAC Name(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
SMILES[N-]=[N+]=N[C@H]1[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](O)[C@H](OCCCCCN(Cc3ccccc3)C(=O)OCc3ccc(CO)cc3)O[C@H]2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C47H56N4O14/c48-50-49-37-40(60-28-33-15-7-2-8-16-33)38(54)36(27-53)63-45(37)64-42-41(61-29-34-17-9-3-10-18-34)39(55)46(65-43(42)44(56)57)59-24-12-4-11-23-51(25-31-13-5-1-6-14-31)47(58)62-30-35-21-19-32(26-52)20-22-35/h1-3,5-10,13-22,36-43,45-46,52-55H,4,11-12,23-30H2,(H,56,57)/t36-,37-,38-,39-,40-,41-,42+,43-,45-,46-/m1/s1
InChIKeyFDCXTKMELKGSFF-XOHQUDJNSA-N
XLogP4.99
TPSA251.90 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.98
LogP ≤ 54.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

benzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
CID 118910928
[(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate
CID 121355222
[(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,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 118909386
[(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 (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
(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phenylmethoxyoxane-2-carboxylic acid
CID 102074129
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
(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-6-(4-oxobutoxy)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11249712
(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[(3R,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-2-formyl-5-hydroxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid
CID 88571373
(2R,3S,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 52918421
(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-6-[(1S,2S,3S,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyoxane-3,4-diol
CID 10919664

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [N-]=[N+]=N[C@H]1[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](O)[C@H](OCCCCCN(Cc3ccccc3)C(=O)OCc3ccc(CO)cc3)O[C@H]2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1OCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is FDCXTKMELKGSFF-XOHQUDJNSA-N. The full InChI is InChI=1S/C47H56N4O14/c48-50-49-37-40(60-28-33-15-7-2-8-16-33)38(54)36(27-53)63-45(37)64-42-41(61-29-34-17-9-3-10-18-34)39(55)46(65-43(42)44(56)57)59-24-12-4-11-23-51(25-31-13-5-1-6-14-31)47(58)62-30-35-21-19-32(26-52)20-22-35/h1-3,5-10,13-22,36-43,45-46,52-55H,4,11-12,23-30H2,(H,56,57)/t36-,37-,38-,39-,40-,41-,42+,43-,45-,46-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 900.98 g/mol, XLogP of 4.99, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71813280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).