(4R,8R,9R,10S,11R)-4-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-9,10,11,12-tetrahydroxy-6-oxo-8-(2-oxopropyl)dodecanoic acid

C26H44N2O16S — CID 58067047

About (4R,8R,9R,10S,11R)-4-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-9,10,11,12-tetrahydroxy-6-oxo-8-(2-oxopropyl)dodecanoic acid

(4R,8R,9R,10S,11R)-4-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-9,10,11,12-tetrahydroxy-6-oxo-8-(2-oxopropyl)dodecanoic acid (PubChem CID 58067047) has the molecular formula C26H44N2O16S and a molecular weight of 672.70 g/mol. Its IUPAC name is (4R,8R,9R,10S,11R)-4-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-9,10,11,12-tetrahydroxy-6-oxo-8-(2-oxopropyl)dodecanoic acid.

Molecular Properties

• Compound Name: (4R,8R,9R,10S,11R)-4-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-9,10,11,12-tetrahydroxy-6-oxo-8-(2-oxopropyl)dodecanoic acid
• PubChem CID: 58067047
• Molecular Formula: C26H44N2O16S
• Molecular Weight: 672.70 g/mol
• Exact Mass: 672.24
• IUPAC Name: (4R,8R,9R,10S,11R)-4-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-9,10,11,12-tetrahydroxy-6-oxo-8-(2-oxopropyl)dodecanoic acid
• SMILES: CC(=O)C[C@H](CC(=O)CC(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
• InChI: InChI=1S/C26H44N2O16S/c1-11(31)4-13(21(38)23(40)17(33)8-29)6-14(32)5-12(2-3-20(36)37)25(42)28-15(22(39)24(41)18(34)9-30)7-19(35)27-16(10-45)26(43)44/h12-13,15-18,21-24,29-30,33-34,38-41,45H,2-10H2,1H3,(H,27,35)(H,28,42)(H,36,37)(H,43,44)/t12?,13-,15-,16+,17-,18-,21-,22-,23-,24-/m1/s1
• InChIKey: VAYOTENHHQBBJQ-ILLNXBSGSA-N
• XLogP: -5.06
• TPSA: 328.78 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.70
LogP ≤ 5	-5.06
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,8R,9R,10S,11R)-4-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-9,10,11,12-tetrahydroxy-6-oxo-8-(2-oxopropyl)dodecanoic acid?

The IUPAC name of (4R,8R,9R,10S,11R)-4-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-9,10,11,12-tetrahydroxy-6-oxo-8-(2-oxopropyl)dodecanoic acid (CID 58067047) is (4R,8R,9R,10S,11R)-4-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-9,10,11,12-tetrahydroxy-6-oxo-8-(2-oxopropyl)dodecanoic acid.

What is the SMILES notation for (4R,8R,9R,10S,11R)-4-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-9,10,11,12-tetrahydroxy-6-oxo-8-(2-oxopropyl)dodecanoic acid?

The canonical SMILES for (4R,8R,9R,10S,11R)-4-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-9,10,11,12-tetrahydroxy-6-oxo-8-(2-oxopropyl)dodecanoic acid is CC(=O)C[C@H](CC(=O)CC(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.

What is the InChIKey of (4R,8R,9R,10S,11R)-4-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-9,10,11,12-tetrahydroxy-6-oxo-8-(2-oxopropyl)dodecanoic acid?

The InChIKey is VAYOTENHHQBBJQ-ILLNXBSGSA-N. The full InChI is InChI=1S/C26H44N2O16S/c1-11(31)4-13(21(38)23(40)17(33)8-29)6-14(32)5-12(2-3-20(36)37)25(42)28-15(22(39)24(41)18(34)9-30)7-19(35)27-16(10-45)26(43)44/h12-13,15-18,21-24,29-30,33-34,38-41,45H,2-10H2,1H3,(H,27,35)(H,28,42)(H,36,37)(H,43,44)/t12?,13-,15-,16+,17-,18-,21-,22-,23-,24-/m1/s1.

What are the key properties of (4R,8R,9R,10S,11R)-4-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-9,10,11,12-tetrahydroxy-6-oxo-8-(2-oxopropyl)dodecanoic acid?

(4R,8R,9R,10S,11R)-4-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-9,10,11,12-tetrahydroxy-6-oxo-8-(2-oxopropyl)dodecanoic acid has a molecular weight of 672.70 g/mol, XLogP of -5.06, 24 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,8R,9R,10S,11R)-4-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-9,10,11,12-tetrahydroxy-6-oxo-8-(2-oxopropyl)dodecanoic acid is sourced from PubChem (CID 58067047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).