2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-ethyl-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

C59H86N4O7 — CID 163156378

About 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-ethyl-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-ethyl-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 163156378) has the molecular formula C59H86N4O7 and a molecular weight of 963.36 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-ethyl-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-ethyl-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: 163156378
• Molecular Formula: C59H86N4O7
• Molecular Weight: 963.36 g/mol
• Exact Mass: 962.65
• IUPAC Name: 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-ethyl-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(CC)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/C59H86N4O7/c1-6-8-9-12-37-17-20-43(52(65)28-37)13-10-11-14-44-21-22-47(50-27-40(25-39-23-24-62-55(60)29-39)34-59(50,70)45(35-61-5)31-54(67)56(44)58(68)69)51-30-41(7-2)57(63-51)49-32-46(64)33-53(66)48(49)26-38-15-18-42(19-16-38)36(3)4/h15-20,23,29-30,32-33,36-37,40,43-45,47,50,52,54,56,61-67,70H,6-14,21-22,24-28,31,34-35,60H2,1-5H3,(H,68,69)
• InChIKey: PGISMCIJTJJQOL-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 204.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.36
LogP ≤ 5	10.32
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-ethyl-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-ethyl-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 163156378) is 2-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-ethyl-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-ethyl-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-ethyl-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(CC)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-ethyl-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 PGISMCIJTJJQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H86N4O7/c1-6-8-9-12-37-17-20-43(52(65)28-37)13-10-11-14-44-21-22-47(50-27-40(25-39-23-24-62-55(60)29-39)34-59(50,70)45(35-61-5)31-54(67)56(44)58(68)69)51-30-41(7-2)57(63-51)49-32-46(64)33-53(66)48(49)26-38-15-18-42(19-16-38)36(3)4/h15-20,23,29-30,32-33,36-37,40,43-45,47,50,52,54,56,61-67,70H,6-14,21-22,24-28,31,34-35,60H2,1-5H3,(H,68,69).

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-ethyl-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-ethyl-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 963.36 g/mol, XLogP of 10.32, 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-ethyl-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 163156378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).