3-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamoyl]naphthalene-2-carboxylic acid

C27H34N2O13 — CID 11261867

IUPAC3-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamoyl]naphthalene-2-carboxylic acid
SMILESCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3cc4ccccc4cc3C(=O)O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C27H34N2O13/c1-11(32)28-19-21(34)23(17(10-31)41-26(19)39-2)42-27-22(35)18(20(33)16(9-30)40-27)29-24(36)14-7-12-5-3-4-6-13(12)8-15(14)25(37)38/h3-8,16-23,26-27,30-31,33-35H,9-10H2,1-2H3,(H,28,32)(H,29,36)(H,37,38)/t16-,17-,18+,19-,20+,21-,22-,23-,26-,27+/m1/s1
InChIKeyWIEFHIBLMANWPE-FFIIANOLSA-N
MW594.57 g/mol
LogP-2.31
Rot. Bonds9

About 3-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamoyl]naphthalene-2-carboxylic acid

3-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamoyl]naphthalene-2-carboxylic acid (PubChem CID 11261867) has the molecular formula C27H34N2O13 and a molecular weight of 594.57 g/mol. Its IUPAC name is 3-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamoyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamoyl]naphthalene-2-carboxylic acid
PubChem CID11261867
Molecular FormulaC27H34N2O13
Molecular Weight594.57 g/mol
Exact Mass594.21
IUPAC Name3-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamoyl]naphthalene-2-carboxylic acid
SMILESCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3cc4ccccc4cc3C(=O)O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C27H34N2O13/c1-11(32)28-19-21(34)23(17(10-31)41-26(19)39-2)42-27-22(35)18(20(33)16(9-30)40-27)29-24(36)14-7-12-5-3-4-6-13(12)8-15(14)25(37)38/h3-8,16-23,26-27,30-31,33-35H,9-10H2,1-2H3,(H,28,32)(H,29,36)(H,37,38)/t16-,17-,18+,19-,20+,21-,22-,23-,26-,27+/m1/s1
InChIKeyWIEFHIBLMANWPE-FFIIANOLSA-N
XLogP-2.31
TPSA233.57 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.57
LogP ≤ 5-2.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 3-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamoyl]naphthalene-2-carboxylic acid with MolForge

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Related Compounds

4-amino-N-((2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-phenethoxytetrahydro-2H-pyran-3-yl)butanamide
CID 45102042
Methyl-3''-naphthyl-2-amido-Lactoe-N-Acyl
CID 52941275
4-amino-N-((2S,3R,4S,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-phenethoxytetrahydro-2H-pyran-3-yl)butanamide
CID 52941607
2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid
CID 90654923
Methyl 3-Deoxy-2-O-(4-Methylbenzoyl)-3-[(4-Methylbenzoyl)amino]-Beta-D-Talopyranoside
CID 54751685
N-((2S,3R,4S,5R,6R)-2-((2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydro-2H-pyran-3-yloxy)-3,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-4-yl)-1-naphthamide
CID 44588156
sodium (2S,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-5-(carboxyamino)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenyl)methoxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate
CID 46232470
2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid
CID 90654917
2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid
CID 90654919
2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid
CID 90654921
2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,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-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid
CID 90654922
2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid
CID 90654924

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamoyl]naphthalene-2-carboxylic acid?
The IUPAC name of 3-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamoyl]naphthalene-2-carboxylic acid (CID 11261867) is 3-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamoyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamoyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 3-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamoyl]naphthalene-2-carboxylic acid is CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3cc4ccccc4cc3C(=O)O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of 3-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamoyl]naphthalene-2-carboxylic acid?
The InChIKey is WIEFHIBLMANWPE-FFIIANOLSA-N. The full InChI is InChI=1S/C27H34N2O13/c1-11(32)28-19-21(34)23(17(10-31)41-26(19)39-2)42-27-22(35)18(20(33)16(9-30)40-27)29-24(36)14-7-12-5-3-4-6-13(12)8-15(14)25(37)38/h3-8,16-23,26-27,30-31,33-35H,9-10H2,1-2H3,(H,28,32)(H,29,36)(H,37,38)/t16-,17-,18+,19-,20+,21-,22-,23-,26-,27+/m1/s1.
What are the key properties of 3-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamoyl]naphthalene-2-carboxylic acid?
3-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamoyl]naphthalene-2-carboxylic acid has a molecular weight of 594.57 g/mol, XLogP of -2.31, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamoyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 11261867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).