N-[(2R,3S,4R,5S,6S)-2-ethoxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]naphthalene-2-carboxamide

C31H43NO15 — CID 71720268

IUPACN-[(2R,3S,4R,5S,6S)-2-ethoxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]naphthalene-2-carboxamide
SMILESCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H43NO15/c1-3-42-29-19(32-28(41)16-9-8-14-6-4-5-7-15(14)10-16)27(47-31-25(40)23(38)21(36)17(11-33)44-31)26(18(12-34)45-29)46-30-24(39)22(37)20(35)13(2)43-30/h4-10,13,17-27,29-31,33-40H,3,11-12H2,1-2H3,(H,32,41)/t13-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,29+,30-,31-/m0/s1
InChIKeyTWVIPZUXZIYTEJ-ICMIUQNUSA-N
MW669.68 g/mol
LogP-2.91
Rot. Bonds10

About N-[(2R,3S,4R,5S,6S)-2-ethoxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]naphthalene-2-carboxamide

N-[(2R,3S,4R,5S,6S)-2-ethoxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]naphthalene-2-carboxamide (PubChem CID 71720268) has the molecular formula C31H43NO15 and a molecular weight of 669.68 g/mol. Its IUPAC name is N-[(2R,3S,4R,5S,6S)-2-ethoxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S,4R,5S,6S)-2-ethoxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]naphthalene-2-carboxamide
PubChem CID71720268
Molecular FormulaC31H43NO15
Molecular Weight669.68 g/mol
Exact Mass669.26
IUPAC NameN-[(2R,3S,4R,5S,6S)-2-ethoxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]naphthalene-2-carboxamide
SMILESCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H43NO15/c1-3-42-29-19(32-28(41)16-9-8-14-6-4-5-7-15(14)10-16)27(47-31-25(40)23(38)21(36)17(11-33)44-31)26(18(12-34)45-29)46-30-24(39)22(37)20(35)13(2)43-30/h4-10,13,17-27,29-31,33-40H,3,11-12H2,1-2H3,(H,32,41)/t13-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,29+,30-,31-/m0/s1
InChIKeyTWVIPZUXZIYTEJ-ICMIUQNUSA-N
XLogP-2.91
TPSA246.32 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.68
LogP ≤ 5-2.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze N-[(2R,3S,4R,5S,6S)-2-ethoxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]naphthalene-2-carboxamide with MolForge

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Related Compounds

N-[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]naphthalene-2-carboxamide
CID 11650745
disodium;(2S,4R,5R,6R)-5-acetamido-2-[(2S,3S,4S,5S,6S)-2-[(2S,3S,4R,5S,6R)-6-[2-[3-[2-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4R,5R,6R)-4-[(2R,4S,5S,6S)-5-acetamido-2-carboxylato-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-3-(naphthalene-2-carbonylamino)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethyl]phenyl]ethoxy]-2-(hydroxymethyl)-5-(naphthalene-2-carbonylamino)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 90664197
N-[(2S,3R,4R,5S,6R)-2-[3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 10876895
N-[6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[[3,4,5-trihydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
CID 162955275
N-[(2R,3R,4R,5S,6R)-2-[4-(4-formylphenoxy)butoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 102223250
N-[(2S,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]acetamide
CID 155818788
(2S,4R,5R,6R)-5-acetamido-2-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-5-(naphthalene-2-carbonylamino)-6-[6-(prop-2-enoylamino)hexoxy]-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90664203
N-[2-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]acetamide
CID 4139998
N-[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 175892653
N-[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]naphthalene-2-carboxamide
CID 175518420
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 91845425
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 156616032

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4R,5S,6S)-2-ethoxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]naphthalene-2-carboxamide?
The IUPAC name of N-[(2R,3S,4R,5S,6S)-2-ethoxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]naphthalene-2-carboxamide (CID 71720268) is N-[(2R,3S,4R,5S,6S)-2-ethoxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(2R,3S,4R,5S,6S)-2-ethoxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]naphthalene-2-carboxamide?
The canonical SMILES for N-[(2R,3S,4R,5S,6S)-2-ethoxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]naphthalene-2-carboxamide is CCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[(2R,3S,4R,5S,6S)-2-ethoxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]naphthalene-2-carboxamide?
The InChIKey is TWVIPZUXZIYTEJ-ICMIUQNUSA-N. The full InChI is InChI=1S/C31H43NO15/c1-3-42-29-19(32-28(41)16-9-8-14-6-4-5-7-15(14)10-16)27(47-31-25(40)23(38)21(36)17(11-33)44-31)26(18(12-34)45-29)46-30-24(39)22(37)20(35)13(2)43-30/h4-10,13,17-27,29-31,33-40H,3,11-12H2,1-2H3,(H,32,41)/t13-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,29+,30-,31-/m0/s1.
What are the key properties of N-[(2R,3S,4R,5S,6S)-2-ethoxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]naphthalene-2-carboxamide?
N-[(2R,3S,4R,5S,6S)-2-ethoxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]naphthalene-2-carboxamide has a molecular weight of 669.68 g/mol, XLogP of -2.91, 10 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4R,5S,6S)-2-ethoxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 71720268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).