3-[5-[(2R,3aS,6R,7S,8R,11S,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1S,4R,6S)-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]-5-hydroxy-2-[[2-(2-methylpropyl)-4-propan-2-ylphenyl]methyl]phenolate

C59H82N3O7- — CID 162816796

About 3-[5-[(2R,3aS,6R,7S,8R,11S,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1S,4R,6S)-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]-5-hydroxy-2-[[2-(2-methylpropyl)-4-propan-2-ylphenyl]methyl]phenolate

3-[5-[(2R,3aS,6R,7S,8R,11S,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1S,4R,6S)-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]-5-hydroxy-2-[[2-(2-methylpropyl)-4-propan-2-ylphenyl]methyl]phenolate (PubChem CID 162816796) has the molecular formula C59H82N3O7- and a molecular weight of 945.32 g/mol. Its IUPAC name is 3-[5-[(2R,3aS,6R,7S,8R,11S,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1S,4R,6S)-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]-5-hydroxy-2-[[2-(2-methylpropyl)-4-propan-2-ylphenyl]methyl]phenolate.

Molecular Properties

• Compound Name: 3-[5-[(2R,3aS,6R,7S,8R,11S,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1S,4R,6S)-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]-5-hydroxy-2-[[2-(2-methylpropyl)-4-propan-2-ylphenyl]methyl]phenolate
• PubChem CID: 162816796
• Molecular Formula: C59H82N3O7-
• Molecular Weight: 945.32 g/mol
• Exact Mass: 944.62
• IUPAC Name: 3-[5-[(2R,3aS,6R,7S,8R,11S,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1S,4R,6S)-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]-5-hydroxy-2-[[2-(2-methylpropyl)-4-propan-2-ylphenyl]methyl]phenolate
• SMILES: CCCCC[C@H]1C=C[C@H](CCCC[C@@H]2CC[C@H](c3ccc(-c4cc(O)cc([O-])c4Cc4ccc(C(C)C)cc4CC(C)C)[nH]3)[C@@H]3C[C@H](Cc4ccnc(N)c4)C[C@@]3(O)CC[C@@H](O)[C@H]2C(=O)O)[C@@H](O)C1
• InChI: InChI=1S/C59H83N3O7/c1-6-7-8-11-38-14-15-41(54(65)29-38)12-9-10-13-42-18-19-47(50-28-40(27-39-23-25-61-56(60)30-39)35-59(50,69)24-22-53(64)57(42)58(67)68)51-20-21-52(62-51)48-33-46(63)34-55(66)49(48)32-44-17-16-43(37(4)5)31-45(44)26-36(2)3/h14-17,20-21,23,25,30-31,33-34,36-38,40-42,47,50,53-54,57,62-66,69H,6-13,18-19,22,24,26-29,32,35H2,1-5H3,(H2,60,61)(H,67,68)/p-1/t38-,40-,41-,42+,47-,50-,53+,54-,57-,59-/m0/s1
• InChIKey: CYTHIXLSWWOBPY-OYTBVDJPSA-M
• XLogP: 11.38
• TPSA: 195.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.32
LogP ≤ 5	11.38
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-[(2R,3aS,6R,7S,8R,11S,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1S,4R,6S)-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]-5-hydroxy-2-[[2-(2-methylpropyl)-4-propan-2-ylphenyl]methyl]phenolate?

The IUPAC name of 3-[5-[(2R,3aS,6R,7S,8R,11S,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1S,4R,6S)-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]-5-hydroxy-2-[[2-(2-methylpropyl)-4-propan-2-ylphenyl]methyl]phenolate (CID 162816796) is 3-[5-[(2R,3aS,6R,7S,8R,11S,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1S,4R,6S)-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]-5-hydroxy-2-[[2-(2-methylpropyl)-4-propan-2-ylphenyl]methyl]phenolate.

What is the SMILES notation for 3-[5-[(2R,3aS,6R,7S,8R,11S,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1S,4R,6S)-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]-5-hydroxy-2-[[2-(2-methylpropyl)-4-propan-2-ylphenyl]methyl]phenolate?

The canonical SMILES for 3-[5-[(2R,3aS,6R,7S,8R,11S,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1S,4R,6S)-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]-5-hydroxy-2-[[2-(2-methylpropyl)-4-propan-2-ylphenyl]methyl]phenolate is CCCCC[C@H]1C=C[C@H](CCCC[C@@H]2CC[C@H](c3ccc(-c4cc(O)cc([O-])c4Cc4ccc(C(C)C)cc4CC(C)C)[nH]3)[C@@H]3C[C@H](Cc4ccnc(N)c4)C[C@@]3(O)CC[C@@H](O)[C@H]2C(=O)O)[C@@H](O)C1.

What is the InChIKey of 3-[5-[(2R,3aS,6R,7S,8R,11S,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1S,4R,6S)-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]-5-hydroxy-2-[[2-(2-methylpropyl)-4-propan-2-ylphenyl]methyl]phenolate?

The InChIKey is CYTHIXLSWWOBPY-OYTBVDJPSA-M. The full InChI is InChI=1S/C59H83N3O7/c1-6-7-8-11-38-14-15-41(54(65)29-38)12-9-10-13-42-18-19-47(50-28-40(27-39-23-25-61-56(60)30-39)35-59(50,69)24-22-53(64)57(42)58(67)68)51-20-21-52(62-51)48-33-46(63)34-55(66)49(48)32-44-17-16-43(37(4)5)31-45(44)26-36(2)3/h14-17,20-21,23,25,30-31,33-34,36-38,40-42,47,50,53-54,57,62-66,69H,6-13,18-19,22,24,26-29,32,35H2,1-5H3,(H2,60,61)(H,67,68)/p-1/t38-,40-,41-,42+,47-,50-,53+,54-,57-,59-/m0/s1.

What are the key properties of 3-[5-[(2R,3aS,6R,7S,8R,11S,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1S,4R,6S)-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]-5-hydroxy-2-[[2-(2-methylpropyl)-4-propan-2-ylphenyl]methyl]phenolate?

3-[5-[(2R,3aS,6R,7S,8R,11S,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1S,4R,6S)-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]-5-hydroxy-2-[[2-(2-methylpropyl)-4-propan-2-ylphenyl]methyl]phenolate has a molecular weight of 945.32 g/mol, XLogP of 11.38, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2R,3aS,6R,7S,8R,11S,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1S,4R,6S)-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]-5-hydroxy-2-[[2-(2-methylpropyl)-4-propan-2-ylphenyl]methyl]phenolate is sourced from PubChem (CID 162816796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).