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

C45H62N3O7- — CID 162865270

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

3-[5-[(2R,3aS,6S,7S,8S,11R,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1R,4S,6R)-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-hydroxyphenolate (PubChem CID 162865270) has the molecular formula C45H62N3O7- and a molecular weight of 757.00 g/mol. Its IUPAC name is 3-[5-[(2R,3aS,6S,7S,8S,11R,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1R,4S,6R)-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-hydroxyphenolate.

Molecular Properties

• Compound Name: 3-[5-[(2R,3aS,6S,7S,8S,11R,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1R,4S,6R)-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-hydroxyphenolate
• PubChem CID: 162865270
• Molecular Formula: C45H62N3O7-
• Molecular Weight: 757.00 g/mol
• Exact Mass: 756.46
• IUPAC Name: 3-[5-[(2R,3aS,6S,7S,8S,11R,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1R,4S,6R)-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-hydroxyphenolate
• SMILES: CCCCC[C@@H]1C=C[C@@H](CCCC[C@H]2CC[C@@H](c3ccc(-c4cc([O-])cc(O)c4)[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/C45H63N3O7/c1-2-3-4-7-28-10-11-31(41(52)22-28)8-5-6-9-32-12-13-36(39-15-14-38(48-39)33-24-34(49)26-35(50)25-33)37-21-30(20-29-17-19-47-42(46)23-29)27-45(37,55)18-16-40(51)43(32)44(53)54/h10-11,14-15,17,19,23-26,28,30-32,36-37,40-41,43,48-52,55H,2-9,12-13,16,18,20-22,27H2,1H3,(H2,46,47)(H,53,54)/p-1/t28-,30+,31-,32+,36-,37+,40+,41-,43+,45+/m1/s1
• InChIKey: PEWXSESCEOFJTN-NCNZIJLWSA-M
• XLogP: 7.47
• TPSA: 195.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.00
LogP ≤ 5	7.47
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,6S,7S,8S,11R,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1R,4S,6R)-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-hydroxyphenolate?

The IUPAC name of 3-[5-[(2R,3aS,6S,7S,8S,11R,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1R,4S,6R)-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-hydroxyphenolate (CID 162865270) is 3-[5-[(2R,3aS,6S,7S,8S,11R,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1R,4S,6R)-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-hydroxyphenolate.

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

The canonical SMILES for 3-[5-[(2R,3aS,6S,7S,8S,11R,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1R,4S,6R)-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-hydroxyphenolate is CCCCC[C@@H]1C=C[C@@H](CCCC[C@H]2CC[C@@H](c3ccc(-c4cc([O-])cc(O)c4)[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,6S,7S,8S,11R,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1R,4S,6R)-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-hydroxyphenolate?

The InChIKey is PEWXSESCEOFJTN-NCNZIJLWSA-M. The full InChI is InChI=1S/C45H63N3O7/c1-2-3-4-7-28-10-11-31(41(52)22-28)8-5-6-9-32-12-13-36(39-15-14-38(48-39)33-24-34(49)26-35(50)25-33)37-21-30(20-29-17-19-47-42(46)23-29)27-45(37,55)18-16-40(51)43(32)44(53)54/h10-11,14-15,17,19,23-26,28,30-32,36-37,40-41,43,48-52,55H,2-9,12-13,16,18,20-22,27H2,1H3,(H2,46,47)(H,53,54)/p-1/t28-,30+,31-,32+,36-,37+,40+,41-,43+,45+/m1/s1.

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

3-[5-[(2R,3aS,6S,7S,8S,11R,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1R,4S,6R)-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-hydroxyphenolate has a molecular weight of 757.00 g/mol, XLogP of 7.47, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2R,3aS,6S,7S,8S,11R,11aS)-2-[(2-amino-4-pyridinyl)methyl]-7-carboxy-3a,6-dihydroxy-8-[4-[(1R,4S,6R)-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-hydroxyphenolate is sourced from PubChem (CID 162865270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).