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]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid

C61H81N3O7 — CID 163178445

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]-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]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid (PubChem CID 163178445) has the molecular formula C61H81N3O7 and a molecular weight of 968.33 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]-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]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid
• PubChem CID: 163178445
• Molecular Formula: C61H81N3O7
• Molecular Weight: 968.33 g/mol
• Exact Mass: 967.61
• 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]-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)CCC(O)C2C(=O)O)C(O)C1
• InChI: InChI=1S/C61H81N3O7/c1-4-5-7-12-39-19-22-45(55(67)32-39)15-10-11-16-46-23-24-48(52-31-42(29-41-26-28-63-57(62)33-41)37-61(52,71)27-25-54(66)58(46)60(69)70)53-36-49(44-13-8-6-9-14-44)59(64-53)51-34-47(65)35-56(68)50(51)30-40-17-20-43(21-18-40)38(2)3/h6,8-9,13-14,17-22,26,33-36,38-39,42,45-46,48,52,54-55,58,63-68,71H,4-5,7,10-12,15-16,23-25,27-32,37,62H2,1-3H3,(H,69,70)
• InChIKey: YEJZUZLXBMQTCL-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 192.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.33
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	9
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-[(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]-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]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid (CID 163178445) 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]-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]-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]-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)CCC(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]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid?

The InChIKey is YEJZUZLXBMQTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H81N3O7/c1-4-5-7-12-39-19-22-45(55(67)32-39)15-10-11-16-46-23-24-48(52-31-42(29-41-26-28-63-57(62)33-41)37-61(52,71)27-25-54(66)58(46)60(69)70)53-36-49(44-13-8-6-9-14-44)59(64-53)51-34-47(65)35-56(68)50(51)30-40-17-20-43(21-18-40)38(2)3/h6,8-9,13-14,17-22,26,33-36,38-39,42,45-46,48,52,54-55,58,63-68,71H,4-5,7,10-12,15-16,23-25,27-32,37,62H2,1-3H3,(H,69,70).

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]-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]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid has a molecular weight of 968.33 g/mol, XLogP of 11.98, 18 rotatable bonds, 9 hydrogen bond donors, and 8 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]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid is sourced from PubChem (CID 163178445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).