sodium (3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate

C16H26NNaO10 — CID 153490851

IUPACsodium (3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate
SMILESCO[C@@H]1OC(CO)[C@@H](O)[C@H](O[C@H]2C[C@@H](O)[C@H](C)C(C(=O)[O-])O2)C1NC(C)=O.[Na+]
InChIInChI=1S/C16H27NO10.Na/c1-6-8(20)4-10(26-13(6)15(22)23)27-14-11(17-7(2)19)16(24-3)25-9(5-18)12(14)21;/h6,8-14,16,18,20-21H,4-5H2,1-3H3,(H,17,19)(H,22,23);/q;+1/p-1/t6-,8+,9?,10-,11?,12+,13?,14+,16+;/m0./s1
InChIKeySAWZEUVANRUITK-AGKHYFILSA-M
MW415.37 g/mol
LogP-6.53
Rot. Bonds6

About sodium (3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate

sodium (3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate (PubChem CID 153490851) has the molecular formula C16H26NNaO10 and a molecular weight of 415.37 g/mol. Its IUPAC name is sodium (3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate.

Molecular Properties

Compound Namesodium (3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate
PubChem CID153490851
Molecular FormulaC16H26NNaO10
Molecular Weight415.37 g/mol
Exact Mass415.15
IUPAC Namesodium (3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate
SMILESCO[C@@H]1OC(CO)[C@@H](O)[C@H](O[C@H]2C[C@@H](O)[C@H](C)C(C(=O)[O-])O2)C1NC(C)=O.[Na+]
InChIInChI=1S/C16H27NO10.Na/c1-6-8(20)4-10(26-13(6)15(22)23)27-14-11(17-7(2)19)16(24-3)25-9(5-18)12(14)21;/h6,8-14,16,18,20-21H,4-5H2,1-3H3,(H,17,19)(H,22,23);/q;+1/p-1/t6-,8+,9?,10-,11?,12+,13?,14+,16+;/m0./s1
InChIKeySAWZEUVANRUITK-AGKHYFILSA-M
XLogP-6.53
TPSA166.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 5-6.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze sodium (3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate with MolForge

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Related Compounds

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
N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 3660162
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70905078
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11608397
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11687336
N-[(2R,5S)-4-[(2R)-6-formyl-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 126592101
(3S)-6-[(3R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 163831535
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
N-[(2S,3R,4R,5R,6R)-4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]acetamide
CID 122222960
N-[(2R,4R,5S)-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70842014
disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 73054980
trisodium;(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,4S,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
CID 11658235

Frequently Asked Questions

What is the IUPAC name of sodium (3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate?
The IUPAC name of sodium (3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate (CID 153490851) is sodium (3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate.
What is the SMILES notation for sodium (3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate?
The canonical SMILES for sodium (3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate is CO[C@@H]1OC(CO)[C@@H](O)[C@H](O[C@H]2C[C@@H](O)[C@H](C)C(C(=O)[O-])O2)C1NC(C)=O.[Na+].
What is the InChIKey of sodium (3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate?
The InChIKey is SAWZEUVANRUITK-AGKHYFILSA-M. The full InChI is InChI=1S/C16H27NO10.Na/c1-6-8(20)4-10(26-13(6)15(22)23)27-14-11(17-7(2)19)16(24-3)25-9(5-18)12(14)21;/h6,8-14,16,18,20-21H,4-5H2,1-3H3,(H,17,19)(H,22,23);/q;+1/p-1/t6-,8+,9?,10-,11?,12+,13?,14+,16+;/m0./s1.
What are the key properties of sodium (3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate?
sodium (3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate has a molecular weight of 415.37 g/mol, XLogP of -6.53, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate is sourced from PubChem (CID 153490851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).