12-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-5-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-2-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]tricyclo[6.5.2.011,14]pentadec-9-ene-6-carboxylic acid

C47H73N3O5 — CID 163154218

About 12-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-5-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-2-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]tricyclo[6.5.2.011,14]pentadec-9-ene-6-carboxylic acid

12-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-5-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-2-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]tricyclo[6.5.2.011,14]pentadec-9-ene-6-carboxylic acid (PubChem CID 163154218) has the molecular formula C47H73N3O5 and a molecular weight of 760.12 g/mol. Its IUPAC name is 12-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-5-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-2-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]tricyclo[6.5.2.011,14]pentadec-9-ene-6-carboxylic acid.

Molecular Properties

• Compound Name: 12-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-5-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-2-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]tricyclo[6.5.2.011,14]pentadec-9-ene-6-carboxylic acid
• PubChem CID: 163154218
• Molecular Formula: C47H73N3O5
• Molecular Weight: 760.12 g/mol
• Exact Mass: 759.56
• IUPAC Name: 12-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-5-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-2-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]tricyclo[6.5.2.011,14]pentadec-9-ene-6-carboxylic acid
• SMILES: CCCCCC1C=CC(CCCCC2CCC(c3cc(C(C)CC(C)C)c[nH]3)C3CC(CC4=CCNC(N)=C4)C4C=CC(CC43O)C(O)C2C(=O)O)C(O)C1
• InChI: InChI=1S/C47H73N3O5/c1-5-6-7-10-31-13-14-33(42(51)23-31)11-8-9-12-34-15-17-38(41-26-37(28-50-41)30(4)21-29(2)3)40-25-36(22-32-19-20-49-43(48)24-32)39-18-16-35(27-47(39,40)55)45(52)44(34)46(53)54/h13-14,16,18-19,24,26,28-31,33-36,38-40,42,44-45,49-52,55H,5-12,15,17,20-23,25,27,48H2,1-4H3,(H,53,54)
• InChIKey: OMHQTYNXPSIECC-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 151.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.12
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-5-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-2-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]tricyclo[6.5.2.011,14]pentadec-9-ene-6-carboxylic acid?

The IUPAC name of 12-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-5-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-2-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]tricyclo[6.5.2.011,14]pentadec-9-ene-6-carboxylic acid (CID 163154218) is 12-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-5-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-2-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]tricyclo[6.5.2.011,14]pentadec-9-ene-6-carboxylic acid.

What is the SMILES notation for 12-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-5-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-2-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]tricyclo[6.5.2.011,14]pentadec-9-ene-6-carboxylic acid?

The canonical SMILES for 12-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-5-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-2-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]tricyclo[6.5.2.011,14]pentadec-9-ene-6-carboxylic acid is CCCCCC1C=CC(CCCCC2CCC(c3cc(C(C)CC(C)C)c[nH]3)C3CC(CC4=CCNC(N)=C4)C4C=CC(CC43O)C(O)C2C(=O)O)C(O)C1.

What is the InChIKey of 12-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-5-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-2-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]tricyclo[6.5.2.011,14]pentadec-9-ene-6-carboxylic acid?

The InChIKey is OMHQTYNXPSIECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H73N3O5/c1-5-6-7-10-31-13-14-33(42(51)23-31)11-8-9-12-34-15-17-38(41-26-37(28-50-41)30(4)21-29(2)3)40-25-36(22-32-19-20-49-43(48)24-32)39-18-16-35(27-47(39,40)55)45(52)44(34)46(53)54/h13-14,16,18-19,24,26,28-31,33-36,38-40,42,44-45,49-52,55H,5-12,15,17,20-23,25,27,48H2,1-4H3,(H,53,54).

What are the key properties of 12-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-5-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-2-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]tricyclo[6.5.2.011,14]pentadec-9-ene-6-carboxylic acid?

12-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-5-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-2-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]tricyclo[6.5.2.011,14]pentadec-9-ene-6-carboxylic acid has a molecular weight of 760.12 g/mol, XLogP of 8.69, 16 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-5-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-2-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]tricyclo[6.5.2.011,14]pentadec-9-ene-6-carboxylic acid is sourced from PubChem (CID 163154218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).