6-[(6R)-5-acetamido-2-[2-[(1S)-1-carboxyethyl]pentanoyloxymethyl]-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate

C24H38NO14- — CID 140598022

IUPAC6-[(6R)-5-acetamido-2-[2-[(1S)-1-carboxyethyl]pentanoyloxymethyl]-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
SMILESCCCC(C(=O)OCC1O[C@H](C)C(NC(C)=O)C(OC2OC(C(=O)[O-])C(OC)C(O)C2O)C1O)[C@H](C)C(=O)O
InChIInChI=1S/C24H39NO14/c1-6-7-12(9(2)21(30)31)23(34)36-8-13-15(27)18(14(10(3)37-13)25-11(4)26)38-24-17(29)16(28)19(35-5)20(39-24)22(32)33/h9-10,12-20,24,27-29H,6-8H2,1-5H3,(H,25,26)(H,30,31)(H,32,33)/p-1/t9-,10+,12?,13?,14?,15?,16?,17?,18?,19?,20?,24?/m0/s1
InChIKeyTYGHPNOTROIYLR-ZHZSEDPTSA-M
MW564.56 g/mol
LogP-3.08
Rot. Bonds12

About 6-[(6R)-5-acetamido-2-[2-[(1S)-1-carboxyethyl]pentanoyloxymethyl]-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate

6-[(6R)-5-acetamido-2-[2-[(1S)-1-carboxyethyl]pentanoyloxymethyl]-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate (PubChem CID 140598022) has the molecular formula C24H38NO14- and a molecular weight of 564.56 g/mol. Its IUPAC name is 6-[(6R)-5-acetamido-2-[2-[(1S)-1-carboxyethyl]pentanoyloxymethyl]-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Name6-[(6R)-5-acetamido-2-[2-[(1S)-1-carboxyethyl]pentanoyloxymethyl]-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
PubChem CID140598022
Molecular FormulaC24H38NO14-
Molecular Weight564.56 g/mol
Exact Mass564.23
IUPAC Name6-[(6R)-5-acetamido-2-[2-[(1S)-1-carboxyethyl]pentanoyloxymethyl]-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
SMILESCCCC(C(=O)OCC1O[C@H](C)C(NC(C)=O)C(OC2OC(C(=O)[O-])C(OC)C(O)C2O)C1O)[C@H](C)C(=O)O
InChIInChI=1S/C24H39NO14/c1-6-7-12(9(2)21(30)31)23(34)36-8-13-15(27)18(14(10(3)37-13)25-11(4)26)38-24-17(29)16(28)19(35-5)20(39-24)22(32)33/h9-10,12-20,24,27-29H,6-8H2,1-5H3,(H,25,26)(H,30,31)(H,32,33)/p-1/t9-,10+,12?,13?,14?,15?,16?,17?,18?,19?,20?,24?/m0/s1
InChIKeyTYGHPNOTROIYLR-ZHZSEDPTSA-M
XLogP-3.08
TPSA230.44 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 5-3.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 6-[(6R)-5-acetamido-2-[2-[(1S)-1-carboxyethyl]pentanoyloxymethyl]-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate with MolForge

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Related Compounds

N-[(2S,4R,5R)-4-[(2S,5S,6S)-6-acetyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 59862202
N-[(2S,3R,5S)-4-[(2R,5S)-6-[[[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]carbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 168756732
6-(3-acetamido-5-hydroxy-2,6-dimethyloxan-4-yl)oxy-4-hydroxy-3,5-dimethoxyoxane-2-carboxylate;yttrium
CID 59089842
6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N,N-dimethyloxane-2-carboxamide
CID 21363447
N-[(2S,4R,5S)-4-[(2S,4R,5S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 166002039
2-[(3S,4R,6S)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid;2-[(3S,4R,6S)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methyl-6-(octadecanoyloxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid
CID 123161201
disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 140602213
sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate
CID 59435948
5-acetamido-4-hydroxy-3-methoxy-6-(methoxymethyl)oxane-2-carboxylate
CID 59533637
(2R,4R,5S,6S)-6-[(2S,4S,5R,6S)-5-acetamido-3-hydroxy-2-[5-(2-methoxyethoxycarbonylamino)pentylcarbamoyloxymethyl]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,4R,5S,6S)-6-[(1S,2R,3R,5S)-2-acetamido-6-hydroxy-3-methyl-5-[5-(oxiran-2-ylmethoxycarbonylamino)pentylcarbamoyloxymethyl]cyclohexyl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 162225438
(3S)-6-[(3R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 163831535
(3S,4R,6R)-3-[(2S,4R,5S)-3-acetamido-4-[(2R,4R,5S)-3,4-dihydroxy-5-methoxy-6-[2-(2-methoxyethoxy)ethylcarbamoyl]oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 156663132

Frequently Asked Questions

What is the IUPAC name of 6-[(6R)-5-acetamido-2-[2-[(1S)-1-carboxyethyl]pentanoyloxymethyl]-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate?
The IUPAC name of 6-[(6R)-5-acetamido-2-[2-[(1S)-1-carboxyethyl]pentanoyloxymethyl]-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate (CID 140598022) is 6-[(6R)-5-acetamido-2-[2-[(1S)-1-carboxyethyl]pentanoyloxymethyl]-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate.
What is the SMILES notation for 6-[(6R)-5-acetamido-2-[2-[(1S)-1-carboxyethyl]pentanoyloxymethyl]-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate?
The canonical SMILES for 6-[(6R)-5-acetamido-2-[2-[(1S)-1-carboxyethyl]pentanoyloxymethyl]-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate is CCCC(C(=O)OCC1O[C@H](C)C(NC(C)=O)C(OC2OC(C(=O)[O-])C(OC)C(O)C2O)C1O)[C@H](C)C(=O)O.
What is the InChIKey of 6-[(6R)-5-acetamido-2-[2-[(1S)-1-carboxyethyl]pentanoyloxymethyl]-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate?
The InChIKey is TYGHPNOTROIYLR-ZHZSEDPTSA-M. The full InChI is InChI=1S/C24H39NO14/c1-6-7-12(9(2)21(30)31)23(34)36-8-13-15(27)18(14(10(3)37-13)25-11(4)26)38-24-17(29)16(28)19(35-5)20(39-24)22(32)33/h9-10,12-20,24,27-29H,6-8H2,1-5H3,(H,25,26)(H,30,31)(H,32,33)/p-1/t9-,10+,12?,13?,14?,15?,16?,17?,18?,19?,20?,24?/m0/s1.
What are the key properties of 6-[(6R)-5-acetamido-2-[2-[(1S)-1-carboxyethyl]pentanoyloxymethyl]-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate?
6-[(6R)-5-acetamido-2-[2-[(1S)-1-carboxyethyl]pentanoyloxymethyl]-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate has a molecular weight of 564.56 g/mol, XLogP of -3.08, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6R)-5-acetamido-2-[2-[(1S)-1-carboxyethyl]pentanoyloxymethyl]-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate is sourced from PubChem (CID 140598022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).