4-[[3-[2-[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]cyclohexane-1-carboxylic acid

C45H65IN2O5 — CID 145494983

About 4-[[3-[2-[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]cyclohexane-1-carboxylic acid

4-[[3-[2-[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 145494983) has the molecular formula C45H65IN2O5 and a molecular weight of 840.93 g/mol. Its IUPAC name is 4-[[3-[2-[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-[2-[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 145494983
• Molecular Formula: C45H65IN2O5
• Molecular Weight: 840.93 g/mol
• Exact Mass: 840.39
• IUPAC Name: 4-[[3-[2-[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]cyclohexane-1-carboxylic acid
• SMILES: C=C(C)C1CCC2(C(=O)NCCc3cccc(C(=O)NC4CCC(C(=O)O)CC4)c3)CCC3(I)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C45H65IN2O5/c1-27(2)32-16-22-44(40(53)47-25-19-28-8-7-9-30(26-28)38(50)48-31-12-10-29(11-13-31)39(51)52)23-24-45(46)33(37(32)44)14-15-35-42(5)20-18-36(49)41(3,4)34(42)17-21-43(35,45)6/h7-9,26,29,31-37,49H,1,10-25H2,2-6H3,(H,47,53)(H,48,50)(H,51,52)
• InChIKey: XBHBPGOVGLBCRV-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.93
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[3-[2-[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]cyclohexane-1-carboxylic acid (CID 145494983) is 4-[[3-[2-[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[3-[2-[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[3-[2-[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]cyclohexane-1-carboxylic acid is C=C(C)C1CCC2(C(=O)NCCc3cccc(C(=O)NC4CCC(C(=O)O)CC4)c3)CCC3(I)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-[[3-[2-[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is XBHBPGOVGLBCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H65IN2O5/c1-27(2)32-16-22-44(40(53)47-25-19-28-8-7-9-30(26-28)38(50)48-31-12-10-29(11-13-31)39(51)52)23-24-45(46)33(37(32)44)14-15-35-42(5)20-18-36(49)41(3,4)34(42)17-21-43(35,45)6/h7-9,26,29,31-37,49H,1,10-25H2,2-6H3,(H,47,53)(H,48,50)(H,51,52).

What are the key properties of 4-[[3-[2-[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]cyclohexane-1-carboxylic acid?

4-[[3-[2-[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 840.93 g/mol, XLogP of 8.90, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 145494983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).