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

C58H73N3O7 — CID 163037922

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

2-[(2-amino-4-pyridinyl)methyl]-11-[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid (PubChem CID 163037922) has the molecular formula C58H73N3O7 and a molecular weight of 924.24 g/mol. Its IUPAC name is 2-[(2-amino-4-pyridinyl)methyl]-11-[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2-amino-4-pyridinyl)methyl]-11-[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid
• PubChem CID: 163037922
• Molecular Formula: C58H73N3O7
• Molecular Weight: 924.24 g/mol
• Exact Mass: 923.54
• IUPAC Name: 2-[(2-amino-4-pyridinyl)methyl]-11-[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid
• SMILES: CCCCCC1C=CC(CCCCC2CCC(c3cc(-c4ccccc4)c(-c4cc(O)cc(O)c4Cc4ccccc4)[nH]3)C3CC(Cc4ccnc(N)c4)CC3(O)CCC(O)C2C(=O)O)C(O)C1
• InChI: InChI=1S/C58H73N3O7/c1-2-3-6-13-38-20-21-42(52(64)31-38)18-11-12-19-43-22-23-45(49-30-40(28-39-25-27-60-54(59)32-39)36-58(49,68)26-24-51(63)55(43)57(66)67)50-35-46(41-16-9-5-10-17-41)56(61-50)48-33-44(62)34-53(65)47(48)29-37-14-7-4-8-15-37/h4-5,7-10,14-17,20-21,25,27,32-35,38,40,42-43,45,49,51-52,55,61-65,68H,2-3,6,11-13,18-19,22-24,26,28-31,36H2,1H3,(H2,59,60)(H,66,67)
• InChIKey: YAUBZVOBSNQTLG-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 193.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.24
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[(2-amino-4-pyridinyl)methyl]-11-[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid (CID 163037922) is 2-[(2-amino-4-pyridinyl)methyl]-11-[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-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-[(2-amino-4-pyridinyl)methyl]-11-[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid?

The canonical SMILES for 2-[(2-amino-4-pyridinyl)methyl]-11-[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid is CCCCCC1C=CC(CCCCC2CCC(c3cc(-c4ccccc4)c(-c4cc(O)cc(O)c4Cc4ccccc4)[nH]3)C3CC(Cc4ccnc(N)c4)CC3(O)CCC(O)C2C(=O)O)C(O)C1.

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

The InChIKey is YAUBZVOBSNQTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H73N3O7/c1-2-3-6-13-38-20-21-42(52(64)31-38)18-11-12-19-43-22-23-45(49-30-40(28-39-25-27-60-54(59)32-39)36-58(49,68)26-24-51(63)55(43)57(66)67)50-35-46(41-16-9-5-10-17-41)56(61-50)48-33-44(62)34-53(65)47(48)29-37-14-7-4-8-15-37/h4-5,7-10,14-17,20-21,25,27,32-35,38,40,42-43,45,49,51-52,55,61-65,68H,2-3,6,11-13,18-19,22-24,26,28-31,36H2,1H3,(H2,59,60)(H,66,67).

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

2-[(2-amino-4-pyridinyl)methyl]-11-[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid has a molecular weight of 924.24 g/mol, XLogP of 11.36, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-amino-4-pyridinyl)methyl]-11-[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid is sourced from PubChem (CID 163037922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).