(2S,3aS,6S,7S,8S,11R,11aS)-2-[1-(2-amino-4-pyridinyl)cyclopentyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-ethyl-1H-pyrrol-2-yl]-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]annulene-7-carboxylic acid

C61H85N3O7 — CID 162797529

About (2S,3aS,6S,7S,8S,11R,11aS)-2-[1-(2-amino-4-pyridinyl)cyclopentyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-ethyl-1H-pyrrol-2-yl]-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]annulene-7-carboxylic acid

(2S,3aS,6S,7S,8S,11R,11aS)-2-[1-(2-amino-4-pyridinyl)cyclopentyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-ethyl-1H-pyrrol-2-yl]-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]annulene-7-carboxylic acid (PubChem CID 162797529) has the molecular formula C61H85N3O7 and a molecular weight of 972.36 g/mol. Its IUPAC name is (2S,3aS,6S,7S,8S,11R,11aS)-2-[1-(2-amino-4-pyridinyl)cyclopentyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-ethyl-1H-pyrrol-2-yl]-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]annulene-7-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3aS,6S,7S,8S,11R,11aS)-2-[1-(2-amino-4-pyridinyl)cyclopentyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-ethyl-1H-pyrrol-2-yl]-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]annulene-7-carboxylic acid
• PubChem CID: 162797529
• Molecular Formula: C61H85N3O7
• Molecular Weight: 972.36 g/mol
• Exact Mass: 971.64
• IUPAC Name: (2S,3aS,6S,7S,8S,11R,11aS)-2-[1-(2-amino-4-pyridinyl)cyclopentyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-ethyl-1H-pyrrol-2-yl]-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]annulene-7-carboxylic acid
• SMILES: CCCCC[C@@H]1C=C[C@@H](CCCC[C@H]2CC[C@@H](c3cc(CC)c(-c4cc(O)cc(O)c4Cc4ccc(C(C)C)cc4)[nH]3)[C@@H]3C[C@H](C4(c5ccnc(N)c5)CCCC4)C[C@@]3(O)CC[C@H](O)[C@H]2C(=O)O)[C@H](O)C1
• InChI: InChI=1S/C61H85N3O7/c1-5-7-8-13-39-18-21-43(54(67)31-39)14-9-10-15-44-22-23-48(52-32-41(6-2)58(64-52)50-35-47(65)36-55(68)49(50)30-40-16-19-42(20-17-40)38(3)4)51-33-46(37-61(51,71)28-24-53(66)57(44)59(69)70)60(26-11-12-27-60)45-25-29-63-56(62)34-45/h16-21,25,29,32,34-36,38-39,43-44,46,48,51,53-54,57,64-68,71H,5-15,22-24,26-28,30-31,33,37H2,1-4H3,(H2,62,63)(H,69,70)/t39-,43-,44+,46+,48-,51+,53+,54-,57+,61+/m1/s1
• InChIKey: RICUKTALXLDEIQ-PRYGYVNBSA-N
• XLogP: 12.65
• TPSA: 193.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.36
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	8
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 (2S,3aS,6S,7S,8S,11R,11aS)-2-[1-(2-amino-4-pyridinyl)cyclopentyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-ethyl-1H-pyrrol-2-yl]-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]annulene-7-carboxylic acid?

The IUPAC name of (2S,3aS,6S,7S,8S,11R,11aS)-2-[1-(2-amino-4-pyridinyl)cyclopentyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-ethyl-1H-pyrrol-2-yl]-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]annulene-7-carboxylic acid (CID 162797529) is (2S,3aS,6S,7S,8S,11R,11aS)-2-[1-(2-amino-4-pyridinyl)cyclopentyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-ethyl-1H-pyrrol-2-yl]-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]annulene-7-carboxylic acid.

What is the SMILES notation for (2S,3aS,6S,7S,8S,11R,11aS)-2-[1-(2-amino-4-pyridinyl)cyclopentyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-ethyl-1H-pyrrol-2-yl]-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]annulene-7-carboxylic acid?

The canonical SMILES for (2S,3aS,6S,7S,8S,11R,11aS)-2-[1-(2-amino-4-pyridinyl)cyclopentyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-ethyl-1H-pyrrol-2-yl]-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]annulene-7-carboxylic acid is CCCCC[C@@H]1C=C[C@@H](CCCC[C@H]2CC[C@@H](c3cc(CC)c(-c4cc(O)cc(O)c4Cc4ccc(C(C)C)cc4)[nH]3)[C@@H]3C[C@H](C4(c5ccnc(N)c5)CCCC4)C[C@@]3(O)CC[C@H](O)[C@H]2C(=O)O)[C@H](O)C1.

What is the InChIKey of (2S,3aS,6S,7S,8S,11R,11aS)-2-[1-(2-amino-4-pyridinyl)cyclopentyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-ethyl-1H-pyrrol-2-yl]-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]annulene-7-carboxylic acid?

The InChIKey is RICUKTALXLDEIQ-PRYGYVNBSA-N. The full InChI is InChI=1S/C61H85N3O7/c1-5-7-8-13-39-18-21-43(54(67)31-39)14-9-10-15-44-22-23-48(52-32-41(6-2)58(64-52)50-35-47(65)36-55(68)49(50)30-40-16-19-42(20-17-40)38(3)4)51-33-46(37-61(51,71)28-24-53(66)57(44)59(69)70)60(26-11-12-27-60)45-25-29-63-56(62)34-45/h16-21,25,29,32,34-36,38-39,43-44,46,48,51,53-54,57,64-68,71H,5-15,22-24,26-28,30-31,33,37H2,1-4H3,(H2,62,63)(H,69,70)/t39-,43-,44+,46+,48-,51+,53+,54-,57+,61+/m1/s1.

What are the key properties of (2S,3aS,6S,7S,8S,11R,11aS)-2-[1-(2-amino-4-pyridinyl)cyclopentyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-ethyl-1H-pyrrol-2-yl]-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]annulene-7-carboxylic acid?

(2S,3aS,6S,7S,8S,11R,11aS)-2-[1-(2-amino-4-pyridinyl)cyclopentyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-ethyl-1H-pyrrol-2-yl]-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]annulene-7-carboxylic acid has a molecular weight of 972.36 g/mol, XLogP of 12.65, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,6S,7S,8S,11R,11aS)-2-[1-(2-amino-4-pyridinyl)cyclopentyl]-11-[5-[3,5-dihydroxy-2-[(4-propan-2-ylphenyl)methyl]phenyl]-4-ethyl-1H-pyrrol-2-yl]-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]annulene-7-carboxylic acid is sourced from PubChem (CID 162797529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).