[4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate

C40H44N2O18 — CID 139387813

IUPAC[4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate
SMILESCC(=O)OC[C@H]1O[C@@H](N2C=CCC(C(=O)Oc3ccc(OC(=O)C4=CN([C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)C=CC4)cc3)=C2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C40H44N2O18/c1-21(43)51-19-31-33(53-23(3)45)35(55-25(5)47)37(59-31)41-15-7-9-27(17-41)39(49)57-29-11-13-30(14-12-29)58-40(50)28-10-8-16-42(18-28)38-36(56-26(6)48)34(54-24(4)46)32(60-38)20-52-22(2)44/h7-8,11-18,31-38H,9-10,19-20H2,1-6H3/t31-,32-,33-,34-,35-,36-,37-,38-/m1/s1
InChIKeyFYBUEQZELTXQOR-NCUMTQOVSA-N
MW840.79 g/mol
LogP2.01
Rot. Bonds14

About [4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate

[4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate (PubChem CID 139387813) has the molecular formula C40H44N2O18 and a molecular weight of 840.79 g/mol. Its IUPAC name is [4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate
PubChem CID139387813
Molecular FormulaC40H44N2O18
Molecular Weight840.79 g/mol
Exact Mass840.26
IUPAC Name[4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate
SMILESCC(=O)OC[C@H]1O[C@@H](N2C=CCC(C(=O)Oc3ccc(OC(=O)C4=CN([C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)C=CC4)cc3)=C2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C40H44N2O18/c1-21(43)51-19-31-33(53-23(3)45)35(55-25(5)47)37(59-31)41-15-7-9-27(17-41)39(49)57-29-11-13-30(14-12-29)58-40(50)28-10-8-16-42(18-28)38-36(56-26(6)48)34(54-24(4)46)32(60-38)20-52-22(2)44/h7-8,11-18,31-38H,9-10,19-20H2,1-6H3/t31-,32-,33-,34-,35-,36-,37-,38-/m1/s1
InChIKeyFYBUEQZELTXQOR-NCUMTQOVSA-N
XLogP2.01
TPSA235.34 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.79
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate with MolForge

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Related Compounds

1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-aminopropanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 167256024
1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 154954250
[(2R,3R,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
CID 174117184
[4-[1-[1-[(2R,3R,4R,5S)-3-acetyloxy-5-(acetyloxymethyl)-4-methyloxolan-2-yl]-4H-pyridin-3-yl]ethenoxy]cyclohexyl] 1-[(2R,3R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]-4H-pyridine-3-carboxylate
CID 158927691
[(2R,3R,4R,5R)-2-(3-carbamoyl-4H-pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 160978673
4-O-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate
CID 159990842
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(5S)-4,5-diacetyloxy-6-(3-carbamoyl-4H-pyridin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
CID 130198016
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 170107458

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate?
The IUPAC name of [4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate (CID 139387813) is [4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate.
What is the SMILES notation for [4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate?
The canonical SMILES for [4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate is CC(=O)OC[C@H]1O[C@@H](N2C=CCC(C(=O)Oc3ccc(OC(=O)C4=CN([C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)C=CC4)cc3)=C2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate?
The InChIKey is FYBUEQZELTXQOR-NCUMTQOVSA-N. The full InChI is InChI=1S/C40H44N2O18/c1-21(43)51-19-31-33(53-23(3)45)35(55-25(5)47)37(59-31)41-15-7-9-27(17-41)39(49)57-29-11-13-30(14-12-29)58-40(50)28-10-8-16-42(18-28)38-36(56-26(6)48)34(54-24(4)46)32(60-38)20-52-22(2)44/h7-8,11-18,31-38H,9-10,19-20H2,1-6H3/t31-,32-,33-,34-,35-,36-,37-,38-/m1/s1.
What are the key properties of [4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate?
[4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate has a molecular weight of 840.79 g/mol, XLogP of 2.01, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate is sourced from PubChem (CID 139387813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).