3-[5-[2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-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]annulen-11-yl]-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate

C52H68N3O7- — CID 162797689

About 3-[5-[2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-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]annulen-11-yl]-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate

3-[5-[2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-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]annulen-11-yl]-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate (PubChem CID 162797689) has the molecular formula C52H68N3O7- and a molecular weight of 847.13 g/mol. Its IUPAC name is 3-[5-[2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-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]annulen-11-yl]-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate.

Molecular Properties

• Compound Name: 3-[5-[2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-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]annulen-11-yl]-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate
• PubChem CID: 162797689
• Molecular Formula: C52H68N3O7-
• Molecular Weight: 847.13 g/mol
• Exact Mass: 846.51
• IUPAC Name: 3-[5-[2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-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]annulen-11-yl]-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate
• SMILES: CCCCCC1C=CC(CCCCC2CCC(c3ccc(-c4cc(O)cc([O-])c4Cc4ccccc4)[nH]3)C3CC(Cc4ccnc(N)c4)CC3(O)CCC(O)C2C(=O)O)C(O)C1
• InChI: InChI=1S/C52H69N3O7/c1-2-3-5-10-34-15-16-37(47(58)28-34)13-8-9-14-38-17-18-40(44-19-20-45(55-44)41-30-39(56)31-48(59)42(41)26-33-11-6-4-7-12-33)43-27-36(25-35-22-24-54-49(53)29-35)32-52(43,62)23-21-46(57)50(38)51(60)61/h4,6-7,11-12,15-16,19-20,22,24,29-31,34,36-38,40,43,46-47,50,55-59,62H,2-3,5,8-10,13-14,17-18,21,23,25-28,32H2,1H3,(H2,53,54)(H,60,61)/p-1
• InChIKey: IGMGQWLIWLNKQL-UHFFFAOYSA-M
• XLogP: 9.06
• TPSA: 195.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.13
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	7
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 3-[5-[2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-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]annulen-11-yl]-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate?

The IUPAC name of 3-[5-[2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-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]annulen-11-yl]-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate (CID 162797689) is 3-[5-[2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-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]annulen-11-yl]-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate.

What is the SMILES notation for 3-[5-[2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-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]annulen-11-yl]-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate?

The canonical SMILES for 3-[5-[2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-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]annulen-11-yl]-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate is CCCCCC1C=CC(CCCCC2CCC(c3ccc(-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 3-[5-[2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-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]annulen-11-yl]-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate?

The InChIKey is IGMGQWLIWLNKQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C52H69N3O7/c1-2-3-5-10-34-15-16-37(47(58)28-34)13-8-9-14-38-17-18-40(44-19-20-45(55-44)41-30-39(56)31-48(59)42(41)26-33-11-6-4-7-12-33)43-27-36(25-35-22-24-54-49(53)29-35)32-52(43,62)23-21-46(57)50(38)51(60)61/h4,6-7,11-12,15-16,19-20,22,24,29-31,34,36-38,40,43,46-47,50,55-59,62H,2-3,5,8-10,13-14,17-18,21,23,25-28,32H2,1H3,(H2,53,54)(H,60,61)/p-1.

What are the key properties of 3-[5-[2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-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]annulen-11-yl]-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate?

3-[5-[2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-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]annulen-11-yl]-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate has a molecular weight of 847.13 g/mol, XLogP of 9.06, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-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]annulen-11-yl]-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate is sourced from PubChem (CID 162797689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).