(4S,7S,11R)-4-[[(3R,4R,5S,6R)-3-[[(2R,6R,7R,8S,9R)-2-(2-carboxyethyl)-7,8,9,10-tetrahydroxy-4-oxo-6-(2-oxobutyl)decanoyl]amino]-4,5,6,7-tetrahydroxyheptanoyl]amino]-11-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-5,9-dioxo-7-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanedioic acid

C53H88N4O32S — CID 58066970

About (4S,7S,11R)-4-[[(3R,4R,5S,6R)-3-[[(2R,6R,7R,8S,9R)-2-(2-carboxyethyl)-7,8,9,10-tetrahydroxy-4-oxo-6-(2-oxobutyl)decanoyl]amino]-4,5,6,7-tetrahydroxyheptanoyl]amino]-11-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-5,9-dioxo-7-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanedioic acid

(4S,7S,11R)-4-[[(3R,4R,5S,6R)-3-[[(2R,6R,7R,8S,9R)-2-(2-carboxyethyl)-7,8,9,10-tetrahydroxy-4-oxo-6-(2-oxobutyl)decanoyl]amino]-4,5,6,7-tetrahydroxyheptanoyl]amino]-11-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-5,9-dioxo-7-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanedioic acid (PubChem CID 58066970) has the molecular formula C53H88N4O32S and a molecular weight of 1325.35 g/mol. Its IUPAC name is (4S,7S,11R)-4-[[(3R,4R,5S,6R)-3-[[(2R,6R,7R,8S,9R)-2-(2-carboxyethyl)-7,8,9,10-tetrahydroxy-4-oxo-6-(2-oxobutyl)decanoyl]amino]-4,5,6,7-tetrahydroxyheptanoyl]amino]-11-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-5,9-dioxo-7-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanedioic acid.

Molecular Properties

• Compound Name: (4S,7S,11R)-4-[[(3R,4R,5S,6R)-3-[[(2R,6R,7R,8S,9R)-2-(2-carboxyethyl)-7,8,9,10-tetrahydroxy-4-oxo-6-(2-oxobutyl)decanoyl]amino]-4,5,6,7-tetrahydroxyheptanoyl]amino]-11-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-5,9-dioxo-7-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanedioic acid
• PubChem CID: 58066970
• Molecular Formula: C53H88N4O32S
• Molecular Weight: 1325.35 g/mol
• Exact Mass: 1324.51
• IUPAC Name: (4S,7S,11R)-4-[[(3R,4R,5S,6R)-3-[[(2R,6R,7R,8S,9R)-2-(2-carboxyethyl)-7,8,9,10-tetrahydroxy-4-oxo-6-(2-oxobutyl)decanoyl]amino]-4,5,6,7-tetrahydroxyheptanoyl]amino]-11-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-5,9-dioxo-7-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanedioic acid
• SMILES: CCC(=O)C[C@H](CC(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)C[C@H](CC(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](CC(=O)N[C@@H](CS)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C53H88N4O32S/c1-2-26(62)11-24(43(78)47(82)34(66)17-58)12-27(63)9-22(3-6-40(72)73)51(86)56-30(45(80)49(84)36(68)19-60)15-38(70)54-29(5-8-42(76)77)33(65)14-25(44(79)48(83)35(67)18-59)13-28(64)10-23(4-7-41(74)75)52(87)57-31(46(81)50(85)37(69)20-61)16-39(71)55-32(21-90)53(88)89/h22-25,29-32,34-37,43-50,58-61,66-69,78-85,90H,2-21H2,1H3,(H,54,70)(H,55,71)(H,56,86)(H,57,87)(H,72,73)(H,74,75)(H,76,77)(H,88,89)/t22-,23-,24-,25+,29+,30-,31-,32+,34-,35-,36-,37-,43-,44-,45-,46-,47-,48-,49-,50-/m1/s1
• InChIKey: IDOKQFDCGIAPDD-ORBJWBLJSA-N
• XLogP: -9.89
• TPSA: 657.56 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 29
• Rotatable Bonds: 51
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.35
LogP ≤ 5	-9.89
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7S,11R)-4-[[(3R,4R,5S,6R)-3-[[(2R,6R,7R,8S,9R)-2-(2-carboxyethyl)-7,8,9,10-tetrahydroxy-4-oxo-6-(2-oxobutyl)decanoyl]amino]-4,5,6,7-tetrahydroxyheptanoyl]amino]-11-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-5,9-dioxo-7-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanedioic acid?

The IUPAC name of (4S,7S,11R)-4-[[(3R,4R,5S,6R)-3-[[(2R,6R,7R,8S,9R)-2-(2-carboxyethyl)-7,8,9,10-tetrahydroxy-4-oxo-6-(2-oxobutyl)decanoyl]amino]-4,5,6,7-tetrahydroxyheptanoyl]amino]-11-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-5,9-dioxo-7-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanedioic acid (CID 58066970) is (4S,7S,11R)-4-[[(3R,4R,5S,6R)-3-[[(2R,6R,7R,8S,9R)-2-(2-carboxyethyl)-7,8,9,10-tetrahydroxy-4-oxo-6-(2-oxobutyl)decanoyl]amino]-4,5,6,7-tetrahydroxyheptanoyl]amino]-11-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-5,9-dioxo-7-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanedioic acid.

What is the SMILES notation for (4S,7S,11R)-4-[[(3R,4R,5S,6R)-3-[[(2R,6R,7R,8S,9R)-2-(2-carboxyethyl)-7,8,9,10-tetrahydroxy-4-oxo-6-(2-oxobutyl)decanoyl]amino]-4,5,6,7-tetrahydroxyheptanoyl]amino]-11-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-5,9-dioxo-7-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanedioic acid?

The canonical SMILES for (4S,7S,11R)-4-[[(3R,4R,5S,6R)-3-[[(2R,6R,7R,8S,9R)-2-(2-carboxyethyl)-7,8,9,10-tetrahydroxy-4-oxo-6-(2-oxobutyl)decanoyl]amino]-4,5,6,7-tetrahydroxyheptanoyl]amino]-11-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-5,9-dioxo-7-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanedioic acid is CCC(=O)C[C@H](CC(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)C[C@H](CC(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](CC(=O)N[C@@H](CS)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of (4S,7S,11R)-4-[[(3R,4R,5S,6R)-3-[[(2R,6R,7R,8S,9R)-2-(2-carboxyethyl)-7,8,9,10-tetrahydroxy-4-oxo-6-(2-oxobutyl)decanoyl]amino]-4,5,6,7-tetrahydroxyheptanoyl]amino]-11-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-5,9-dioxo-7-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanedioic acid?

The InChIKey is IDOKQFDCGIAPDD-ORBJWBLJSA-N. The full InChI is InChI=1S/C53H88N4O32S/c1-2-26(62)11-24(43(78)47(82)34(66)17-58)12-27(63)9-22(3-6-40(72)73)51(86)56-30(45(80)49(84)36(68)19-60)15-38(70)54-29(5-8-42(76)77)33(65)14-25(44(79)48(83)35(67)18-59)13-28(64)10-23(4-7-41(74)75)52(87)57-31(46(81)50(85)37(69)20-61)16-39(71)55-32(21-90)53(88)89/h22-25,29-32,34-37,43-50,58-61,66-69,78-85,90H,2-21H2,1H3,(H,54,70)(H,55,71)(H,56,86)(H,57,87)(H,72,73)(H,74,75)(H,76,77)(H,88,89)/t22-,23-,24-,25+,29+,30-,31-,32+,34-,35-,36-,37-,43-,44-,45-,46-,47-,48-,49-,50-/m1/s1.

What are the key properties of (4S,7S,11R)-4-[[(3R,4R,5S,6R)-3-[[(2R,6R,7R,8S,9R)-2-(2-carboxyethyl)-7,8,9,10-tetrahydroxy-4-oxo-6-(2-oxobutyl)decanoyl]amino]-4,5,6,7-tetrahydroxyheptanoyl]amino]-11-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-5,9-dioxo-7-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanedioic acid?

(4S,7S,11R)-4-[[(3R,4R,5S,6R)-3-[[(2R,6R,7R,8S,9R)-2-(2-carboxyethyl)-7,8,9,10-tetrahydroxy-4-oxo-6-(2-oxobutyl)decanoyl]amino]-4,5,6,7-tetrahydroxyheptanoyl]amino]-11-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-5,9-dioxo-7-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanedioic acid has a molecular weight of 1325.35 g/mol, XLogP of -9.89, 51 rotatable bonds, 25 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,11R)-4-[[(3R,4R,5S,6R)-3-[[(2R,6R,7R,8S,9R)-2-(2-carboxyethyl)-7,8,9,10-tetrahydroxy-4-oxo-6-(2-oxobutyl)decanoyl]amino]-4,5,6,7-tetrahydroxyheptanoyl]amino]-11-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-5,9-dioxo-7-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanedioic acid is sourced from PubChem (CID 58066970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).