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

C63H86N4O7 — CID 163122430

About 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-4-(methylaminomethyl)-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]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-4-(methylaminomethyl)-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid (PubChem CID 163122430) has the molecular formula C63H86N4O7 and a molecular weight of 1011.40 g/mol. Its IUPAC name is 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-4-(methylaminomethyl)-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]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-4-(methylaminomethyl)-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid
• PubChem CID: 163122430
• Molecular Formula: C63H86N4O7
• Molecular Weight: 1011.40 g/mol
• Exact Mass: 1010.65
• IUPAC Name: 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-4-(methylaminomethyl)-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)c4Cc4ccc(C(C)C)cc4)[nH]3)C3CC(CC4=CCNC(N)=C4)CC3(O)C(CNC)CC(O)C2C(=O)O)C(O)C1
• InChI: InChI=1S/C63H86N4O7/c1-5-6-8-13-40-20-23-46(56(69)31-40)16-11-12-17-47-24-25-50(54-30-43(28-42-26-27-66-59(64)32-42)37-63(54,74)48(38-65-4)33-58(71)60(47)62(72)73)55-36-51(45-14-9-7-10-15-45)61(67-55)53-34-49(68)35-57(70)52(53)29-41-18-21-44(22-19-41)39(2)3/h7,9-10,14-15,18-23,26,32,34-36,39-40,43,46-48,50,54,56,58,60,65-71,74H,5-6,8,11-13,16-17,24-25,27-31,33,37-38,64H2,1-4H3,(H,72,73)
• InChIKey: BZEKWVQEETUTMG-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 204.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.40
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-4-(methylaminomethyl)-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]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-4-(methylaminomethyl)-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid (CID 163122430) is 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-4-(methylaminomethyl)-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]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-4-(methylaminomethyl)-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]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-4-(methylaminomethyl)-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)c4Cc4ccc(C(C)C)cc4)[nH]3)C3CC(CC4=CCNC(N)=C4)CC3(O)C(CNC)CC(O)C2C(=O)O)C(O)C1.

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

The InChIKey is BZEKWVQEETUTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H86N4O7/c1-5-6-8-13-40-20-23-46(56(69)31-40)16-11-12-17-47-24-25-50(54-30-43(28-42-26-27-66-59(64)32-42)37-63(54,74)48(38-65-4)33-58(71)60(47)62(72)73)55-36-51(45-14-9-7-10-15-45)61(67-55)53-34-49(68)35-57(70)52(53)29-41-18-21-44(22-19-41)39(2)3/h7,9-10,14-15,18-23,26,32,34-36,39-40,43,46-48,50,54,56,58,60,65-71,74H,5-6,8,11-13,16-17,24-25,27-31,33,37-38,64H2,1-4H3,(H,72,73).

What are the key properties of 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-4-(methylaminomethyl)-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]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-4-(methylaminomethyl)-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid has a molecular weight of 1011.40 g/mol, XLogP of 11.43, 20 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-4-(methylaminomethyl)-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid is sourced from PubChem (CID 163122430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).