(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid

C50H55NO12 — CID 100950357

IUPAC(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccc(C)cc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C50H55NO12/c1-33-23-25-39(26-24-33)27-56-32-40-43(57-28-35-15-7-3-8-16-35)44(41(51-34(2)52)49(61-40)60-31-38-21-13-6-14-22-38)62-50-42(53)45(58-29-36-17-9-4-10-18-36)46(47(63-50)48(54)55)59-30-37-19-11-5-12-20-37/h3-26,40-47,49-50,53H,27-32H2,1-2H3,(H,51,52)(H,54,55)/t40-,41-,42-,43-,44-,45-,46+,47+,49-,50-/m1/s1
InChIKeyHYAHLDUSKFCRTK-QSFNENNHSA-N
MW861.99 g/mol
LogP6.27
Rot. Bonds20

About (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid

(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid (PubChem CID 100950357) has the molecular formula C50H55NO12 and a molecular weight of 861.99 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid
PubChem CID100950357
Molecular FormulaC50H55NO12
Molecular Weight861.99 g/mol
Exact Mass861.37
IUPAC Name(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccc(C)cc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C50H55NO12/c1-33-23-25-39(26-24-33)27-56-32-40-43(57-28-35-15-7-3-8-16-35)44(41(51-34(2)52)49(61-40)60-31-38-21-13-6-14-22-38)62-50-42(53)45(58-29-36-17-9-4-10-18-36)46(47(63-50)48(54)55)59-30-37-19-11-5-12-20-37/h3-26,40-47,49-50,53H,27-32H2,1-2H3,(H,51,52)(H,54,55)/t40-,41-,42-,43-,44-,45-,46+,47+,49-,50-/m1/s1
InChIKeyHYAHLDUSKFCRTK-QSFNENNHSA-N
XLogP6.27
TPSA160.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.99
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid with MolForge

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Related Compounds

N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 122699309
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
[(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 100950363
methyl 2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxymethyl]benzoate
CID 101087777
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]acetamide
CID 101185167
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
N-[(2S,3S,4R,5S,6R)-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl]acetamide
CID 66860325
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 11200838
N-[(2S,4R,5R)-2-phenoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 91612903
N-[(4R,5R)-2-phenoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 146030326
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl]acetamide
CID 11104904

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid (CID 100950357) is (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccc(C)cc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid?
The InChIKey is HYAHLDUSKFCRTK-QSFNENNHSA-N. The full InChI is InChI=1S/C50H55NO12/c1-33-23-25-39(26-24-33)27-56-32-40-43(57-28-35-15-7-3-8-16-35)44(41(51-34(2)52)49(61-40)60-31-38-21-13-6-14-22-38)62-50-42(53)45(58-29-36-17-9-4-10-18-36)46(47(63-50)48(54)55)59-30-37-19-11-5-12-20-37/h3-26,40-47,49-50,53H,27-32H2,1-2H3,(H,51,52)(H,54,55)/t40-,41-,42-,43-,44-,45-,46+,47+,49-,50-/m1/s1.
What are the key properties of (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid?
(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid has a molecular weight of 861.99 g/mol, XLogP of 6.27, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 100950357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).