2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-11-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid

C45H73N3O5 — CID 163126138

About 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-11-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid

2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-11-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid (PubChem CID 163126138) has the molecular formula C45H73N3O5 and a molecular weight of 736.09 g/mol. Its IUPAC name is 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-11-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-11-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid
• PubChem CID: 163126138
• Molecular Formula: C45H73N3O5
• Molecular Weight: 736.09 g/mol
• Exact Mass: 735.56
• IUPAC Name: 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-11-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid
• SMILES: CCCCCC1C=CC(CCCCC2CCC(c3cc(C(C)CC(C)C)c[nH]3)C3CC(CC4=CCNC(N)=C4)CC3(O)CCC(O)C2C(=O)O)C(O)C1
• InChI: InChI=1S/C45H73N3O5/c1-5-6-7-10-31-13-14-34(41(50)24-31)11-8-9-12-35-15-16-37(39-26-36(28-48-39)30(4)21-29(2)3)38-23-33(22-32-18-20-47-42(46)25-32)27-45(38,53)19-17-40(49)43(35)44(51)52/h13-14,18,25-26,28-31,33-35,37-38,40-41,43,47-50,53H,5-12,15-17,19-24,27,46H2,1-4H3,(H,51,52)
• InChIKey: DJIRJOCFGFJHKK-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 151.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.09
LogP ≤ 5	8.67
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 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-11-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid?

The IUPAC name of 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-11-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid (CID 163126138) is 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-11-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid.

What is the SMILES notation for 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-11-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid?

The canonical SMILES for 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-11-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid is CCCCCC1C=CC(CCCCC2CCC(c3cc(C(C)CC(C)C)c[nH]3)C3CC(CC4=CCNC(N)=C4)CC3(O)CCC(O)C2C(=O)O)C(O)C1.

What is the InChIKey of 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-11-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid?

The InChIKey is DJIRJOCFGFJHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H73N3O5/c1-5-6-7-10-31-13-14-34(41(50)24-31)11-8-9-12-35-15-16-37(39-26-36(28-48-39)30(4)21-29(2)3)38-23-33(22-32-18-20-47-42(46)25-32)27-45(38,53)19-17-40(49)43(35)44(51)52/h13-14,18,25-26,28-31,33-35,37-38,40-41,43,47-50,53H,5-12,15-17,19-24,27,46H2,1-4H3,(H,51,52).

What are the key properties of 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-11-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid?

2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-11-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid has a molecular weight of 736.09 g/mol, XLogP of 8.67, 16 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-11-[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid is sourced from PubChem (CID 163126138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).