(2S)-2-[(2R,6S)-3-(4-aminobenzoyl)oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C41H56N4O19 — CID 174021562

About (2S)-2-[(2R,6S)-3-(4-aminobenzoyl)oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2R,6S)-3-(4-aminobenzoyl)oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 174021562) has the molecular formula C41H56N4O19 and a molecular weight of 908.91 g/mol. Its IUPAC name is (2S)-2-[(2R,6S)-3-(4-aminobenzoyl)oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,6S)-3-(4-aminobenzoyl)oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 174021562
• Molecular Formula: C41H56N4O19
• Molecular Weight: 908.91 g/mol
• Exact Mass: 908.35
• IUPAC Name: (2S)-2-[(2R,6S)-3-(4-aminobenzoyl)oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: COC(=O)C1CC(O[C@@H]2O[C@@H](CO)C(O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccc(N)cc2)C(OC2OC(C)C(O)C(O)C2O)[C@H](NC(=O)c2cc(=O)[nH]c(=O)[nH]2)C1
• InChI: InChI=1S/C41H56N4O19/c1-17-28(48)30(50)31(51)39(59-17)64-32-22(43-35(52)23-15-27(47)45-41(57)44-23)13-20(37(55)58-2)14-24(32)61-40-34(63-38(56)19-8-10-21(42)11-9-19)33(29(49)26(16-46)62-40)60-25(36(53)54)12-18-6-4-3-5-7-18/h8-11,15,17-18,20,22,24-26,28-34,39-40,46,48-51H,3-7,12-14,16,42H2,1-2H3,(H,43,52)(H,53,54)(H2,44,45,47,57)/t17?,20?,22-,24?,25+,26+,28?,29?,30?,31?,32?,33?,34?,39?,40-/m1/s1
• InChIKey: RJCJNMFOODWKPX-IYMQOOOGSA-N
• XLogP: -1.96
• TPSA: 358.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.91
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,6S)-3-(4-aminobenzoyl)oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[(2R,6S)-3-(4-aminobenzoyl)oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 174021562) is (2S)-2-[(2R,6S)-3-(4-aminobenzoyl)oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[(2R,6S)-3-(4-aminobenzoyl)oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[(2R,6S)-3-(4-aminobenzoyl)oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is COC(=O)C1CC(O[C@@H]2O[C@@H](CO)C(O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccc(N)cc2)C(OC2OC(C)C(O)C(O)C2O)[C@H](NC(=O)c2cc(=O)[nH]c(=O)[nH]2)C1.

What is the InChIKey of (2S)-2-[(2R,6S)-3-(4-aminobenzoyl)oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is RJCJNMFOODWKPX-IYMQOOOGSA-N. The full InChI is InChI=1S/C41H56N4O19/c1-17-28(48)30(50)31(51)39(59-17)64-32-22(43-35(52)23-15-27(47)45-41(57)44-23)13-20(37(55)58-2)14-24(32)61-40-34(63-38(56)19-8-10-21(42)11-9-19)33(29(49)26(16-46)62-40)60-25(36(53)54)12-18-6-4-3-5-7-18/h8-11,15,17-18,20,22,24-26,28-34,39-40,46,48-51H,3-7,12-14,16,42H2,1-2H3,(H,43,52)(H,53,54)(H2,44,45,47,57)/t17?,20?,22-,24?,25+,26+,28?,29?,30?,31?,32?,33?,34?,39?,40-/m1/s1.

What are the key properties of (2S)-2-[(2R,6S)-3-(4-aminobenzoyl)oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

(2S)-2-[(2R,6S)-3-(4-aminobenzoyl)oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 908.91 g/mol, XLogP of -1.96, 15 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,6S)-3-(4-aminobenzoyl)oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 174021562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).