N'-[1-[[6-(N-benzhydryl-4-methoxyanilino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide

C76H100N6O9 — CID 175153527

About N'-[1-[[6-(N-benzhydryl-4-methoxyanilino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide

N'-[1-[[6-(N-benzhydryl-4-methoxyanilino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide (PubChem CID 175153527) has the molecular formula C76H100N6O9 and a molecular weight of 1241.67 g/mol. Its IUPAC name is N'-[1-[[6-(N-benzhydryl-4-methoxyanilino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide.

Molecular Properties

• Compound Name: N'-[1-[[6-(N-benzhydryl-4-methoxyanilino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide
• PubChem CID: 175153527
• Molecular Formula: C76H100N6O9
• Molecular Weight: 1241.67 g/mol
• Exact Mass: 1240.76
• IUPAC Name: N'-[1-[[6-(N-benzhydryl-4-methoxyanilino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide
• SMILES: COc1ccc(N(CCCCC(NC(=O)C(Cc2ccc([N+](=O)[O-])cc2)NC(=O)CCC(=O)NCCCO[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](C(C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)C(=O)Nc2ccc(CO)cc2)C(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C76H100N6O9/c1-52(2)17-15-18-53(3)65-38-39-66-64-37-28-58-50-63(42-44-75(58,4)67(64)43-45-76(65,66)5)91-48-16-46-77-70(84)40-41-71(85)79-69(49-54-26-31-61(32-27-54)82(88)89)74(87)80-68(73(86)78-59-29-24-55(51-83)25-30-59)23-13-14-47-81(60-33-35-62(90-6)36-34-60)72(56-19-9-7-10-20-56)57-21-11-8-12-22-57/h7-12,19-22,24-36,52-53,63-69,72,83H,13-18,23,37-51H2,1-6H3,(H,77,84)(H,78,86)(H,79,85)(H,80,87)/t53?,63-,64-,65+,66-,67-,68?,69?,75-,76+/m0/s1
• InChIKey: SZMZRHIZJZSOEF-HAWMYPBHSA-N
• XLogP: 14.43
• TPSA: 201.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1241.67
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1-[[6-(N-benzhydryl-4-methoxyanilino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide?

The IUPAC name of N'-[1-[[6-(N-benzhydryl-4-methoxyanilino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide (CID 175153527) is N'-[1-[[6-(N-benzhydryl-4-methoxyanilino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide.

What is the SMILES notation for N'-[1-[[6-(N-benzhydryl-4-methoxyanilino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide?

The canonical SMILES for N'-[1-[[6-(N-benzhydryl-4-methoxyanilino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide is COc1ccc(N(CCCCC(NC(=O)C(Cc2ccc([N+](=O)[O-])cc2)NC(=O)CCC(=O)NCCCO[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](C(C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)C(=O)Nc2ccc(CO)cc2)C(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of N'-[1-[[6-(N-benzhydryl-4-methoxyanilino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide?

The InChIKey is SZMZRHIZJZSOEF-HAWMYPBHSA-N. The full InChI is InChI=1S/C76H100N6O9/c1-52(2)17-15-18-53(3)65-38-39-66-64-37-28-58-50-63(42-44-75(58,4)67(64)43-45-76(65,66)5)91-48-16-46-77-70(84)40-41-71(85)79-69(49-54-26-31-61(32-27-54)82(88)89)74(87)80-68(73(86)78-59-29-24-55(51-83)25-30-59)23-13-14-47-81(60-33-35-62(90-6)36-34-60)72(56-19-9-7-10-20-56)57-21-11-8-12-22-57/h7-12,19-22,24-36,52-53,63-69,72,83H,13-18,23,37-51H2,1-6H3,(H,77,84)(H,78,86)(H,79,85)(H,80,87)/t53?,63-,64-,65+,66-,67-,68?,69?,75-,76+/m0/s1.

What are the key properties of N'-[1-[[6-(N-benzhydryl-4-methoxyanilino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide?

N'-[1-[[6-(N-benzhydryl-4-methoxyanilino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide has a molecular weight of 1241.67 g/mol, XLogP of 14.43, 32 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[[6-(N-benzhydryl-4-methoxyanilino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide is sourced from PubChem (CID 175153527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).