N-[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propyl]amino]-2-oxoethyl]-2-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propylamino]-N-(2-methoxyethyl)acetamide

C67H102N12O12 — CID 118055028

About N-[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propyl]amino]-2-oxoethyl]-2-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propylamino]-N-(2-methoxyethyl)acetamide

N-[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propyl]amino]-2-oxoethyl]-2-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propylamino]-N-(2-methoxyethyl)acetamide (PubChem CID 118055028) has the molecular formula C67H102N12O12 and a molecular weight of 1267.62 g/mol. Its IUPAC name is N-[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propyl]amino]-2-oxoethyl]-2-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propylamino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propyl]amino]-2-oxoethyl]-2-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propylamino]-N-(2-methoxyethyl)acetamide
• PubChem CID: 118055028
• Molecular Formula: C67H102N12O12
• Molecular Weight: 1267.62 g/mol
• Exact Mass: 1266.77
• IUPAC Name: N-[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propyl]amino]-2-oxoethyl]-2-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propylamino]-N-(2-methoxyethyl)acetamide
• SMILES: COCCN(CC(N)=O)C(=O)CN(CCOC)C(=O)CN(CCCn1cc([C@]2(O)CCC3C4CCC5=CC(=O)CC[C@]5(C)C4CC[C@@]32C)nn1)C(=O)CN(CCOC)C(=O)CNCCCn1cc([C@]2(O)CCC3C4CCC5=CC(=O)CC[C@]5(C)C4CC[C@@]32C)nn1
• InChI: InChI=1S/C67H102N12O12/c1-62-20-14-47(80)36-45(62)10-12-49-51(62)16-22-64(3)53(49)18-24-66(64,87)55-39-78(72-70-55)28-8-26-69-38-58(83)76(31-34-90-6)43-59(84)74(42-61(86)77(32-35-91-7)44-60(85)75(30-33-89-5)41-57(68)82)27-9-29-79-40-56(71-73-79)67(88)25-19-54-50-13-11-46-37-48(81)15-21-63(46,2)52(50)17-23-65(54,67)4/h36-37,39-40,49-54,69,87-88H,8-35,38,41-44H2,1-7H3,(H2,68,82)/t49?,50?,51?,52?,53?,54?,62-,63-,64-,65-,66+,67+/m0/s1
• InChIKey: SAZPXJBPFKPNNW-OVUCJIEZSA-N
• XLogP: 4.12
• TPSA: 300.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1267.62
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propyl]amino]-2-oxoethyl]-2-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propylamino]-N-(2-methoxyethyl)acetamide?

The IUPAC name of N-[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propyl]amino]-2-oxoethyl]-2-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propylamino]-N-(2-methoxyethyl)acetamide (CID 118055028) is N-[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propyl]amino]-2-oxoethyl]-2-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propylamino]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for N-[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propyl]amino]-2-oxoethyl]-2-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propylamino]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for N-[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propyl]amino]-2-oxoethyl]-2-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propylamino]-N-(2-methoxyethyl)acetamide is COCCN(CC(N)=O)C(=O)CN(CCOC)C(=O)CN(CCCn1cc([C@]2(O)CCC3C4CCC5=CC(=O)CC[C@]5(C)C4CC[C@@]32C)nn1)C(=O)CN(CCOC)C(=O)CNCCCn1cc([C@]2(O)CCC3C4CCC5=CC(=O)CC[C@]5(C)C4CC[C@@]32C)nn1.

What is the InChIKey of N-[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propyl]amino]-2-oxoethyl]-2-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propylamino]-N-(2-methoxyethyl)acetamide?

The InChIKey is SAZPXJBPFKPNNW-OVUCJIEZSA-N. The full InChI is InChI=1S/C67H102N12O12/c1-62-20-14-47(80)36-45(62)10-12-49-51(62)16-22-64(3)53(49)18-24-66(64,87)55-39-78(72-70-55)28-8-26-69-38-58(83)76(31-34-90-6)43-59(84)74(42-61(86)77(32-35-91-7)44-60(85)75(30-33-89-5)41-57(68)82)27-9-29-79-40-56(71-73-79)67(88)25-19-54-50-13-11-46-37-48(81)15-21-63(46,2)52(50)17-23-65(54,67)4/h36-37,39-40,49-54,69,87-88H,8-35,38,41-44H2,1-7H3,(H2,68,82)/t49?,50?,51?,52?,53?,54?,62-,63-,64-,65-,66+,67+/m0/s1.

What are the key properties of N-[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propyl]amino]-2-oxoethyl]-2-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propylamino]-N-(2-methoxyethyl)acetamide?

N-[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propyl]amino]-2-oxoethyl]-2-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propylamino]-N-(2-methoxyethyl)acetamide has a molecular weight of 1267.62 g/mol, XLogP of 4.12, 29 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propyl]amino]-2-oxoethyl]-2-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propylamino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 118055028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).