2,4-bis[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylamino]-N-[6-[[2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexyl]butanamide

C54H80N4O8 — CID 102128757

About 2,4-bis[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylamino]-N-[6-[[2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexyl]butanamide

2,4-bis[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylamino]-N-[6-[[2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexyl]butanamide (PubChem CID 102128757) has the molecular formula C54H80N4O8 and a molecular weight of 913.25 g/mol. Its IUPAC name is 2,4-bis[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylamino]-N-[6-[[2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexyl]butanamide.

Molecular Properties

• Compound Name: 2,4-bis[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylamino]-N-[6-[[2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexyl]butanamide
• PubChem CID: 102128757
• Molecular Formula: C54H80N4O8
• Molecular Weight: 913.25 g/mol
• Exact Mass: 912.60
• IUPAC Name: 2,4-bis[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylamino]-N-[6-[[2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexyl]butanamide
• SMILES: COc1cc(CNCCC(NCc2cc(OC)cc(C(C)(C)C)c2O)C(=O)NCCCCCCNC(=O)COc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C54H80N4O8/c1-52(2,3)44-29-38(64-8)27-35(49(44)61)31-55-25-21-46(58-32-36-28-39(65-9)30-45(50(36)62)53(4,5)6)51(63)57-24-13-11-10-12-23-56-48(60)33-66-37-15-17-40-34(26-37)14-16-42-41(40)20-22-54(7)43(42)18-19-47(54)59/h15,17,26-30,41-43,46-47,55,58-59,61-62H,10-14,16,18-25,31-33H2,1-9H3,(H,56,60)(H,57,63)/t41-,42-,43+,46?,47+,54+/m1/s1
• InChIKey: NYZHLPUJIWNUCD-QKTWQVTLSA-N
• XLogP: 8.44
• TPSA: 170.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.25
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylamino]-N-[6-[[2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexyl]butanamide?

The IUPAC name of 2,4-bis[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylamino]-N-[6-[[2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexyl]butanamide (CID 102128757) is 2,4-bis[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylamino]-N-[6-[[2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexyl]butanamide.

What is the SMILES notation for 2,4-bis[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylamino]-N-[6-[[2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexyl]butanamide?

The canonical SMILES for 2,4-bis[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylamino]-N-[6-[[2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexyl]butanamide is COc1cc(CNCCC(NCc2cc(OC)cc(C(C)(C)C)c2O)C(=O)NCCCCCCNC(=O)COc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2,4-bis[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylamino]-N-[6-[[2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexyl]butanamide?

The InChIKey is NYZHLPUJIWNUCD-QKTWQVTLSA-N. The full InChI is InChI=1S/C54H80N4O8/c1-52(2,3)44-29-38(64-8)27-35(49(44)61)31-55-25-21-46(58-32-36-28-39(65-9)30-45(50(36)62)53(4,5)6)51(63)57-24-13-11-10-12-23-56-48(60)33-66-37-15-17-40-34(26-37)14-16-42-41(40)20-22-54(7)43(42)18-19-47(54)59/h15,17,26-30,41-43,46-47,55,58-59,61-62H,10-14,16,18-25,31-33H2,1-9H3,(H,56,60)(H,57,63)/t41-,42-,43+,46?,47+,54+/m1/s1.

What are the key properties of 2,4-bis[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylamino]-N-[6-[[2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexyl]butanamide?

2,4-bis[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylamino]-N-[6-[[2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexyl]butanamide has a molecular weight of 913.25 g/mol, XLogP of 8.44, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylamino]-N-[6-[[2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexyl]butanamide is sourced from PubChem (CID 102128757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).