13-[(6-carbamoyloxy-4-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl)amino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid

C32H56N2O10 — CID 173186351

About 13-[(6-carbamoyloxy-4-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl)amino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid

13-[(6-carbamoyloxy-4-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl)amino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid (PubChem CID 173186351) has the molecular formula C32H56N2O10 and a molecular weight of 628.80 g/mol. Its IUPAC name is 13-[(6-carbamoyloxy-4-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl)amino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid.

Molecular Properties

• Compound Name: 13-[(6-carbamoyloxy-4-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl)amino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid
• PubChem CID: 173186351
• Molecular Formula: C32H56N2O10
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.39
• IUPAC Name: 13-[(6-carbamoyloxy-4-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl)amino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid
• SMILES: C=CC=CC(C)C(OC(N)=O)C(C)C(O)C(C)C(=O)CNCC(C)C(O)C(C)C=CC(O)CC(O)C(C)C(O)C(C)C(=O)O
• InChI: InChI=1S/C32H56N2O10/c1-9-10-11-18(3)30(44-32(33)43)22(7)28(39)21(6)26(37)16-34-15-19(4)27(38)17(2)12-13-24(35)14-25(36)20(5)29(40)23(8)31(41)42/h9-13,17-25,27-30,34-36,38-40H,1,14-16H2,2-8H3,(H2,33,43)(H,41,42)
• InChIKey: SOINTMWXMNPQHA-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 219.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.80
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[(6-carbamoyloxy-4-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl)amino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid?

The IUPAC name of 13-[(6-carbamoyloxy-4-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl)amino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid (CID 173186351) is 13-[(6-carbamoyloxy-4-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl)amino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid.

What is the SMILES notation for 13-[(6-carbamoyloxy-4-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl)amino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid?

The canonical SMILES for 13-[(6-carbamoyloxy-4-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl)amino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid is C=CC=CC(C)C(OC(N)=O)C(C)C(O)C(C)C(=O)CNCC(C)C(O)C(C)C=CC(O)CC(O)C(C)C(O)C(C)C(=O)O.

What is the InChIKey of 13-[(6-carbamoyloxy-4-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl)amino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid?

The InChIKey is SOINTMWXMNPQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N2O10/c1-9-10-11-18(3)30(44-32(33)43)22(7)28(39)21(6)26(37)16-34-15-19(4)27(38)17(2)12-13-24(35)14-25(36)20(5)29(40)23(8)31(41)42/h9-13,17-25,27-30,34-36,38-40H,1,14-16H2,2-8H3,(H2,33,43)(H,41,42).

What are the key properties of 13-[(6-carbamoyloxy-4-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl)amino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid?

13-[(6-carbamoyloxy-4-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl)amino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid has a molecular weight of 628.80 g/mol, XLogP of 1.64, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[(6-carbamoyloxy-4-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl)amino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid is sourced from PubChem (CID 173186351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).