(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylic acid

C33H37N3O11 — CID 54613777

IUPAC(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylic acid
SMILES[N-]=[N+]=N[C@H]1C(OCc2ccccc2)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](OCc3ccccc3)[C@H]2O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H37N3O11/c34-36-35-24-28(42-17-20-10-4-1-5-11-20)27(23(16-37)45-32(24)44-19-22-14-8-3-9-15-22)46-33-26(39)29(25(38)30(47-33)31(40)41)43-18-21-12-6-2-7-13-21/h1-15,23-30,32-33,37-39H,16-19H2,(H,40,41)/t23-,24-,25+,26-,27-,28-,29+,30-,32?,33-/m1/s1
InChIKeyKBZRBDHMBWHULG-VKFDHSLESA-N
MW651.67 g/mol
LogP2.69
Rot. Bonds14

About (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylic acid

(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylic acid (PubChem CID 54613777) has the molecular formula C33H37N3O11 and a molecular weight of 651.67 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylic acid
PubChem CID54613777
Molecular FormulaC33H37N3O11
Molecular Weight651.67 g/mol
Exact Mass651.24
IUPAC Name(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylic acid
SMILES[N-]=[N+]=N[C@H]1C(OCc2ccccc2)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](OCc3ccccc3)[C@H]2O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H37N3O11/c34-36-35-24-28(42-17-20-10-4-1-5-11-20)27(23(16-37)45-32(24)44-19-22-14-8-3-9-15-22)46-33-26(39)29(25(38)30(47-33)31(40)41)43-18-21-12-6-2-7-13-21/h1-15,23-30,32-33,37-39H,16-19H2,(H,40,41)/t23-,24-,25+,26-,27-,28-,29+,30-,32?,33-/m1/s1
InChIKeyKBZRBDHMBWHULG-VKFDHSLESA-N
XLogP2.69
TPSA202.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.67
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylic acid with MolForge

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Related Compounds

Methyl-6-o-acetyl-3-o-phenylmethyl-2-[[(phenylmethoxy)carbonyl]amino]-2-deoxy-4-o-(2-o-acetyl-3-o-phenylmethyl-6-methyl-alpha-l-idop
CID 11828815
benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-azidoacetate
CID 45482101
octasodium;[4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[(E)-1-butanoyloxy-4-oxo-4-phenylmethoxybut-2-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyl-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyl-5-sulfonatooxyoxan-3-yl]oxy-3-hydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate
CID 44344852
octasodium;[3,4-dihydroxy-6-[4-hydroxy-6-[4-hydroxy-6-[4-hydroxy-6-[4-hydroxy-6-[(E)-1-hydroxy-4-oxo-4-phenylmethoxybut-2-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyl-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyl-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate
CID 44344967
benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-azidoacetate
CID 45482102
Cyclohexanecarboxylic acid, 3-azido-4-[[6-deoxy-2,3,4-tris-O-(phenylmethyl)-alpha-L-galactopyranosyl]oxy]-5-hydroxy-, 1-methylethyl ester, (1R,3S,4R,5R)-
CID 154734785
beta-D-glucopyranose, 1,6-anhydro-2-azido-2-deoxy-4-O-(6-methyl-2,3-bis-O-(phenylmethyl)-beta-D-glucopyranuronosyl)-3-acetate
CID 156597169
Methyl (1S,3R,4R,5S)-3-(acetyloxy)-5-azido-4-[[6-deoxy-2,3,4-tris-O-(phenylmethyl)-alpha-L-galactopyranosyl]oxy]cyclohexanecarboxylate
CID 165366747
(2S,5aR,7R,8R,9R,9aR)-9-[(ethyldiazenyl)-fluoroamino]-8-hydroxy-2-phenyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepine-7-carboxylic acid
CID 167063367
(4aR,7R,8R,8aR)-8-[(ethyldiazenyl)-fluoroamino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 167063372
(2S,4aR,6R,7R,8R,8aR)-8-[fluoro-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 167063427
Allyl (methyl 2-O-acetyl-3-O-benzyl-4-O-(4-methoxybenzyl)-alpha-L-idopyranosyluronate)-(1,4)-O-6-O-acetyl-2-azido-3-O-benzyl-2-deoxy-alpha-D-glucopyranoside
CID 10887338

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylic acid (CID 54613777) is (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylic acid is [N-]=[N+]=N[C@H]1C(OCc2ccccc2)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](OCc3ccccc3)[C@H]2O)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylic acid?
The InChIKey is KBZRBDHMBWHULG-VKFDHSLESA-N. The full InChI is InChI=1S/C33H37N3O11/c34-36-35-24-28(42-17-20-10-4-1-5-11-20)27(23(16-37)45-32(24)44-19-22-14-8-3-9-15-22)46-33-26(39)29(25(38)30(47-33)31(40)41)43-18-21-12-6-2-7-13-21/h1-15,23-30,32-33,37-39H,16-19H2,(H,40,41)/t23-,24-,25+,26-,27-,28-,29+,30-,32?,33-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylic acid?
(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylic acid has a molecular weight of 651.67 g/mol, XLogP of 2.69, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylic acid is sourced from PubChem (CID 54613777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).