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

C43H59IN2O5S — CID 145495242

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

5-[[[3-[[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]methyl]benzoyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 145495242) has the molecular formula C43H59IN2O5S and a molecular weight of 842.92 g/mol. Its IUPAC name is 5-[[[3-[[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]methyl]benzoyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[[3-[[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]methyl]benzoyl]amino]methyl]thiophene-2-carboxylic acid
• PubChem CID: 145495242
• Molecular Formula: C43H59IN2O5S
• Molecular Weight: 842.92 g/mol
• Exact Mass: 842.32
• IUPAC Name: 5-[[[3-[[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]methyl]benzoyl]amino]methyl]thiophene-2-carboxylic acid
• SMILES: CC(C)C1CCC2(C(=O)NCc3cccc(C(=O)NCc4ccc(C(=O)O)s4)c3)CCC3(I)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C43H59IN2O5S/c1-25(2)29-14-19-42(38(51)46-23-26-8-7-9-27(22-26)36(48)45-24-28-10-12-31(52-28)37(49)50)20-21-43(44)30(35(29)42)11-13-33-40(5)17-16-34(47)39(3,4)32(40)15-18-41(33,43)6/h7-10,12,22,25,29-30,32-35,47H,11,13-21,23-24H2,1-6H3,(H,45,48)(H,46,51)(H,49,50)
• InChIKey: QMWCSEQDBXMRDD-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.92
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[[3-[[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]methyl]benzoyl]amino]methyl]thiophene-2-carboxylic acid (CID 145495242) is 5-[[[3-[[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]methyl]benzoyl]amino]methyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-[[[3-[[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]methyl]benzoyl]amino]methyl]thiophene-2-carboxylic acid is CC(C)C1CCC2(C(=O)NCc3cccc(C(=O)NCc4ccc(C(=O)O)s4)c3)CCC3(I)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.

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

The InChIKey is QMWCSEQDBXMRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59IN2O5S/c1-25(2)29-14-19-42(38(51)46-23-26-8-7-9-27(22-26)36(48)45-24-28-10-12-31(52-28)37(49)50)20-21-43(44)30(35(29)42)11-13-33-40(5)17-16-34(47)39(3,4)32(40)15-18-41(33,43)6/h7-10,12,22,25,29-30,32-35,47H,11,13-21,23-24H2,1-6H3,(H,45,48)(H,46,51)(H,49,50).

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

5-[[[3-[[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]methyl]benzoyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 842.92 g/mol, XLogP of 9.26, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[3-[[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]methyl]benzoyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 145495242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).