[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]piperazine-1-carboxylate

C46H65N3O8 — CID 176554667

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]piperazine-1-carboxylate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]piperazine-1-carboxylate (PubChem CID 176554667) has the molecular formula C46H65N3O8 and a molecular weight of 788.04 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]piperazine-1-carboxylate
• PubChem CID: 176554667
• Molecular Formula: C46H65N3O8
• Molecular Weight: 788.04 g/mol
• Exact Mass: 787.48
• IUPAC Name: [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]piperazine-1-carboxylate
• SMILES: CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCN4CCN(C(=O)OCC(=O)OC(C)(C)C)CC4)cc3)C[C@@]21C
• InChI: InChI=1S/C46H65N3O8/c1-31(50)46(56-32(2)51)21-20-40-38-18-14-34-28-36(52)17-19-37(34)42(38)39(29-45(40,46)6)33-12-15-35(16-13-33)47(7)22-10-8-9-11-23-48-24-26-49(27-25-48)43(54)55-30-41(53)57-44(3,4)5/h12-13,15-16,28,38-40H,8-11,14,17-27,29-30H2,1-7H3/t38-,39+,40-,45-,46-/m0/s1
• InChIKey: IXIXQBLFBGJSSF-YXAKRCIUSA-N
• XLogP: 7.57
• TPSA: 122.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.04
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]piperazine-1-carboxylate?

The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]piperazine-1-carboxylate (CID 176554667) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]piperazine-1-carboxylate.

What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]piperazine-1-carboxylate?

The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]piperazine-1-carboxylate is CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCN4CCN(C(=O)OCC(=O)OC(C)(C)C)CC4)cc3)C[C@@]21C.

What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]piperazine-1-carboxylate?

The InChIKey is IXIXQBLFBGJSSF-YXAKRCIUSA-N. The full InChI is InChI=1S/C46H65N3O8/c1-31(50)46(56-32(2)51)21-20-40-38-18-14-34-28-36(52)17-19-37(34)42(38)39(29-45(40,46)6)33-12-15-35(16-13-33)47(7)22-10-8-9-11-23-48-24-26-49(27-25-48)43(54)55-30-41(53)57-44(3,4)5/h12-13,15-16,28,38-40H,8-11,14,17-27,29-30H2,1-7H3/t38-,39+,40-,45-,46-/m0/s1.

What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]piperazine-1-carboxylate?

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]piperazine-1-carboxylate has a molecular weight of 788.04 g/mol, XLogP of 7.57, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]piperazine-1-carboxylate is sourced from PubChem (CID 176554667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).