[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

C39H52N2O13 — CID 158927691

IUPAC[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
SMILESC=C(OC1CCC(OC(=O)C2=CN([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3C)C=CC2)CC1)C1=CN([C@@H]2O[C@H](COC(C)=O)[C@@H](C)[C@H]2OC(C)=O)C=CC1
InChIInChI=1S/C39H52N2O13/c1-22-33(20-47-25(4)42)53-38(36(22)51-28(7)45)41-17-8-10-29(18-41)24(3)49-31-12-14-32(15-13-31)52-39(46)30-11-9-16-40(19-30)37-23(2)35(50-27(6)44)34(54-37)21-48-26(5)43/h8-9,16-19,22-23,31-38H,3,10-15,20-21H2,1-2,4-7H3/t22-,23-,31?,32?,33-,34-,35+,36-,37-,38-/m1/s1
InChIKeyJZJJCCTZLDPRIL-LFMNTYOISA-N
MW756.85 g/mol
LogP4.29
Rot. Bonds13

About [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

[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 (PubChem CID 158927691) has the molecular formula C39H52N2O13 and a molecular weight of 756.85 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158927691
Molecular FormulaC39H52N2O13
Molecular Weight756.85 g/mol
Exact Mass756.35
IUPAC Name[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
SMILESC=C(OC1CCC(OC(=O)C2=CN([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3C)C=CC2)CC1)C1=CN([C@@H]2O[C@H](COC(C)=O)[C@@H](C)[C@H]2OC(C)=O)C=CC1
InChIInChI=1S/C39H52N2O13/c1-22-33(20-47-25(4)42)53-38(36(22)51-28(7)45)41-17-8-10-29(18-41)24(3)49-31-12-14-32(15-13-31)52-39(46)30-11-9-16-40(19-30)37-23(2)35(50-27(6)44)34(54-37)21-48-26(5)43/h8-9,16-19,22-23,31-38H,3,10-15,20-21H2,1-2,4-7H3/t22-,23-,31?,32?,33-,34-,35+,36-,37-,38-/m1/s1
InChIKeyJZJJCCTZLDPRIL-LFMNTYOISA-N
XLogP4.29
TPSA165.67 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.85
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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
[(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
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
1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-aminopropanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 167256024
[(2R,3R,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
CID 174117184
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070
[(5S)-4,5-diacetyloxy-6-(3-carbamoyl-4H-pyridin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
CID 130198016
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
(4-acetyloxy-3-methyl-5-nitrosooxolan-2-yl)methyl acetate
CID 90997769
[(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 58619213

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(OC1CCC(OC(=O)C2=CN([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3C)C=CC2)CC1)C1=CN([C@@H]2O[C@H](COC(C)=O)[C@@H](C)[C@H]2OC(C)=O)C=CC1.
What is the InChIKey of [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?
The InChIKey is JZJJCCTZLDPRIL-LFMNTYOISA-N. The full InChI is InChI=1S/C39H52N2O13/c1-22-33(20-47-25(4)42)53-38(36(22)51-28(7)45)41-17-8-10-29(18-41)24(3)49-31-12-14-32(15-13-31)52-39(46)30-11-9-16-40(19-30)37-23(2)35(50-27(6)44)34(54-37)21-48-26(5)43/h8-9,16-19,22-23,31-38H,3,10-15,20-21H2,1-2,4-7H3/t22-,23-,31?,32?,33-,34-,35+,36-,37-,38-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 756.85 g/mol, XLogP of 4.29, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158927691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).