(2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2R)-2,3-dihydroxypropoxy]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

C23H38N2O18 — CID 51355531

IUPAC(2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2R)-2,3-dihydroxypropoxy]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@@H](O)[C@@H](C(=O)O)O[C@H](OC[C@H](O)CO)[C@@H]3O)O[C@@H]2C(=O)O)O[C@H](C)[C@H](N)[C@@H]1O
InChIInChI=1S/C23H38N2O18/c1-5-8(24)10(29)9(25-6(2)27)21(39-5)41-16-11(30)12(31)23(43-18(16)20(36)37)40-15-13(32)17(19(34)35)42-22(14(15)33)38-4-7(28)3-26/h5,7-18,21-23,26,28-33H,3-4,24H2,1-2H3,(H,25,27)(H,34,35)(H,36,37)/t5-,7-,8+,9-,10+,11-,12-,13-,14-,15+,16-,17+,18+,21-,22+,23+/m1/s1
InChIKeyALXSLBCYRXKNEO-PJWXFNJISA-N
MW630.55 g/mol
LogP-6.87
Rot. Bonds11

About (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2R)-2,3-dihydroxypropoxy]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

(2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2R)-2,3-dihydroxypropoxy]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 51355531) has the molecular formula C23H38N2O18 and a molecular weight of 630.55 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2R)-2,3-dihydroxypropoxy]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2R)-2,3-dihydroxypropoxy]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID51355531
Molecular FormulaC23H38N2O18
Molecular Weight630.55 g/mol
Exact Mass630.21
IUPAC Name(2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2R)-2,3-dihydroxypropoxy]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@@H](O)[C@@H](C(=O)O)O[C@H](OC[C@H](O)CO)[C@@H]3O)O[C@@H]2C(=O)O)O[C@H](C)[C@H](N)[C@@H]1O
InChIInChI=1S/C23H38N2O18/c1-5-8(24)10(29)9(25-6(2)27)21(39-5)41-16-11(30)12(31)23(43-18(16)20(36)37)40-15-13(32)17(19(34)35)42-22(14(15)33)38-4-7(28)3-26/h5,7-18,21-23,26,28-33H,3-4,24H2,1-2H3,(H,25,27)(H,34,35)(H,36,37)/t5-,7-,8+,9-,10+,11-,12-,13-,14-,15+,16-,17+,18+,21-,22+,23+/m1/s1
InChIKeyALXSLBCYRXKNEO-PJWXFNJISA-N
XLogP-6.87
TPSA326.71 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.55
LogP ≤ 5-6.87
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Analyze (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2R)-2,3-dihydroxypropoxy]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-[2-[2-[(2S,3R,4S,5R,6S)-4-[(2S,3R,4R,5R,6S)-5-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-carboxy-3,5-dihydroxyoxan-2-yl]oxyethyldisulfanyl]ethoxy]-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 134160283
(2R,3R,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-amino-4,6-dihydroxyoxane-2-carboxylic acid
CID 91859486
(2S,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 91851692
N-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(2,3-dihydroxypropoxy)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 171126400
(2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-2-carboxy-4-hydroxyoxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 171126764
(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2S,3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
CID 171122664
(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 91862360
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-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 118705306
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-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 10176047
(2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 156618365
(2S,3R,4R,5R,6S)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 91859184
(3S,5S,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,3S,5S)-5-[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethoxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 121419412

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2R)-2,3-dihydroxypropoxy]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2R)-2,3-dihydroxypropoxy]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 51355531) is (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2R)-2,3-dihydroxypropoxy]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2R)-2,3-dihydroxypropoxy]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2R)-2,3-dihydroxypropoxy]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@@H](O)[C@@H](C(=O)O)O[C@H](OC[C@H](O)CO)[C@@H]3O)O[C@@H]2C(=O)O)O[C@H](C)[C@H](N)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2R)-2,3-dihydroxypropoxy]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is ALXSLBCYRXKNEO-PJWXFNJISA-N. The full InChI is InChI=1S/C23H38N2O18/c1-5-8(24)10(29)9(25-6(2)27)21(39-5)41-16-11(30)12(31)23(43-18(16)20(36)37)40-15-13(32)17(19(34)35)42-22(14(15)33)38-4-7(28)3-26/h5,7-18,21-23,26,28-33H,3-4,24H2,1-2H3,(H,25,27)(H,34,35)(H,36,37)/t5-,7-,8+,9-,10+,11-,12-,13-,14-,15+,16-,17+,18+,21-,22+,23+/m1/s1.
What are the key properties of (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2R)-2,3-dihydroxypropoxy]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?
(2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2R)-2,3-dihydroxypropoxy]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 630.55 g/mol, XLogP of -6.87, 11 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2R)-2,3-dihydroxypropoxy]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 51355531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).