(2S,3S,4R,5S,6R)-4,5-diacetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxyoxane-2-carboxylic acid

C26H42N4O18 — CID 91855655

IUPAC(2S,3S,4R,5S,6R)-4,5-diacetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@H](O[C@H]2[C@H](NC(C)=O)[C@H](NC(C)=O)[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](CO)NC(C)=O)O[C@@H]2C(=O)O)O[C@@H](C(=O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H42N4O18/c1-7(33)27-11(5-31)19(16(38)12(37)6-32)45-25-14(29-9(3)35)13(28-8(2)34)20(22(48-25)24(43)44)46-26-15(30-10(4)36)17(39)18(40)21(47-26)23(41)42/h11-22,25-26,31-32,37-40H,5-6H2,1-4H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36)(H,41,42)(H,43,44)/t11-,12+,13+,14-,15-,16-,17+,18-,19+,20-,21+,22-,25+,26+/m0/s1
InChIKeyRLHGSNKPQOEKHK-YIIHNVCNSA-N
MW698.63 g/mol
LogP-7.18
Rot. Bonds15

About (2S,3S,4R,5S,6R)-4,5-diacetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxyoxane-2-carboxylic acid

(2S,3S,4R,5S,6R)-4,5-diacetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxyoxane-2-carboxylic acid (PubChem CID 91855655) has the molecular formula C26H42N4O18 and a molecular weight of 698.63 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-4,5-diacetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-4,5-diacetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxyoxane-2-carboxylic acid
PubChem CID91855655
Molecular FormulaC26H42N4O18
Molecular Weight698.63 g/mol
Exact Mass698.25
IUPAC Name(2S,3S,4R,5S,6R)-4,5-diacetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@H](O[C@H]2[C@H](NC(C)=O)[C@H](NC(C)=O)[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](CO)NC(C)=O)O[C@@H]2C(=O)O)O[C@@H](C(=O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H42N4O18/c1-7(33)27-11(5-31)19(16(38)12(37)6-32)45-25-14(29-9(3)35)13(28-8(2)34)20(22(48-25)24(43)44)46-26-15(30-10(4)36)17(39)18(40)21(47-26)23(41)42/h11-22,25-26,31-32,37-40H,5-6H2,1-4H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36)(H,41,42)(H,43,44)/t11-,12+,13+,14-,15-,16-,17+,18-,19+,20-,21+,22-,25+,26+/m0/s1
InChIKeyRLHGSNKPQOEKHK-YIIHNVCNSA-N
XLogP-7.18
TPSA349.30 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.63
LogP ≤ 5-7.18
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze (2S,3S,4R,5S,6R)-4,5-diacetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(3S,6R)-6-[(2S,5S)-3-acetamido-2-[(3S,6R)-6-[(4R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 130198099
N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91851302
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 163003485
N-[(2R,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 163003486
N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91859281
N-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 146017052
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91851261
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91860466
N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 162885081
6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171042483
N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 171125770
N-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91845057

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-4,5-diacetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5S,6R)-4,5-diacetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxyoxane-2-carboxylic acid (CID 91855655) is (2S,3S,4R,5S,6R)-4,5-diacetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5S,6R)-4,5-diacetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5S,6R)-4,5-diacetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxyoxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@H](O[C@H]2[C@H](NC(C)=O)[C@H](NC(C)=O)[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](CO)NC(C)=O)O[C@@H]2C(=O)O)O[C@@H](C(=O)O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6R)-4,5-diacetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxyoxane-2-carboxylic acid?
The InChIKey is RLHGSNKPQOEKHK-YIIHNVCNSA-N. The full InChI is InChI=1S/C26H42N4O18/c1-7(33)27-11(5-31)19(16(38)12(37)6-32)45-25-14(29-9(3)35)13(28-8(2)34)20(22(48-25)24(43)44)46-26-15(30-10(4)36)17(39)18(40)21(47-26)23(41)42/h11-22,25-26,31-32,37-40H,5-6H2,1-4H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36)(H,41,42)(H,43,44)/t11-,12+,13+,14-,15-,16-,17+,18-,19+,20-,21+,22-,25+,26+/m0/s1.
What are the key properties of (2S,3S,4R,5S,6R)-4,5-diacetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxyoxane-2-carboxylic acid?
(2S,3S,4R,5S,6R)-4,5-diacetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxyoxane-2-carboxylic acid has a molecular weight of 698.63 g/mol, XLogP of -7.18, 15 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-4,5-diacetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 91855655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).