(3S,4R,6R)-6-[(3S,4R,6S)-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid

C56H80N2O24S2 — CID 118909416

About (3S,4R,6R)-6-[(3S,4R,6S)-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid

(3S,4R,6R)-6-[(3S,4R,6S)-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid (PubChem CID 118909416) has the molecular formula C56H80N2O24S2 and a molecular weight of 1229.38 g/mol. Its IUPAC name is (3S,4R,6R)-6-[(3S,4R,6S)-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,6R)-6-[(3S,4R,6S)-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid
• PubChem CID: 118909416
• Molecular Formula: C56H80N2O24S2
• Molecular Weight: 1229.38 g/mol
• Exact Mass: 1228.45
• IUPAC Name: (3S,4R,6R)-6-[(3S,4R,6S)-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid
• SMILES: CNC1[C@@H](O[C@@H]2C(C(=O)O)O[C@@H](O[C@@H]3C(COS(=O)(=O)O)O[C@H](OCCCCCN(Cc4ccccc4)C(=O)OCc4ccccc4)C(C)[C@H]3C)C(O)[C@H]2C)OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C)[C@@H](O)[C@@H](OCc3ccccc3)C2O)[C@@H]1C
• InChI: InChI=1S/C56H80N2O24S2/c1-32-33(2)52(71-26-18-10-17-25-58(27-37-19-11-7-12-20-37)56(64)73-29-39-23-15-9-16-24-39)77-40(30-74-83(65,66)67)46(32)79-54-43(59)35(4)48(50(82-54)51(62)63)81-53-42(57-6)34(3)47(41(78-53)31-75-84(68,69)70)80-55-45(61)49(44(60)36(5)76-55)72-28-38-21-13-8-14-22-38/h7-9,11-16,19-24,32-36,40-50,52-55,57,59-61H,10,17-18,25-31H2,1-6H3,(H,62,63)(H,65,66,67)(H,68,69,70)/t32-,33?,34-,35-,36?,40?,41?,42?,43?,44-,45?,46+,47+,48+,49-,50?,52+,53-,54-,55+/m1/s1
• InChIKey: ZYCMTFNQYCFUQT-KNJIFBBOSA-N
• XLogP: 3.61
• TPSA: 349.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.38
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-[(3S,4R,6S)-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid?

The IUPAC name of (3S,4R,6R)-6-[(3S,4R,6S)-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid (CID 118909416) is (3S,4R,6R)-6-[(3S,4R,6S)-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid.

What is the SMILES notation for (3S,4R,6R)-6-[(3S,4R,6S)-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid?

The canonical SMILES for (3S,4R,6R)-6-[(3S,4R,6S)-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid is CNC1[C@@H](O[C@@H]2C(C(=O)O)O[C@@H](O[C@@H]3C(COS(=O)(=O)O)O[C@H](OCCCCCN(Cc4ccccc4)C(=O)OCc4ccccc4)C(C)[C@H]3C)C(O)[C@H]2C)OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C)[C@@H](O)[C@@H](OCc3ccccc3)C2O)[C@@H]1C.

What is the InChIKey of (3S,4R,6R)-6-[(3S,4R,6S)-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid?

The InChIKey is ZYCMTFNQYCFUQT-KNJIFBBOSA-N. The full InChI is InChI=1S/C56H80N2O24S2/c1-32-33(2)52(71-26-18-10-17-25-58(27-37-19-11-7-12-20-37)56(64)73-29-39-23-15-9-16-24-39)77-40(30-74-83(65,66)67)46(32)79-54-43(59)35(4)48(50(82-54)51(62)63)81-53-42(57-6)34(3)47(41(78-53)31-75-84(68,69)70)80-55-45(61)49(44(60)36(5)76-55)72-28-38-21-13-8-14-22-38/h7-9,11-16,19-24,32-36,40-50,52-55,57,59-61H,10,17-18,25-31H2,1-6H3,(H,62,63)(H,65,66,67)(H,68,69,70)/t32-,33?,34-,35-,36?,40?,41?,42?,43?,44-,45?,46+,47+,48+,49-,50?,52+,53-,54-,55+/m1/s1.

What are the key properties of (3S,4R,6R)-6-[(3S,4R,6S)-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid?

(3S,4R,6R)-6-[(3S,4R,6S)-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid has a molecular weight of 1229.38 g/mol, XLogP of 3.61, 28 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-6-[(3S,4R,6S)-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid is sourced from PubChem (CID 118909416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).