[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] 4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoate

C42H65N3O7 — CID 172873144

About [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] 4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoate

[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] 4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoate (PubChem CID 172873144) has the molecular formula C42H65N3O7 and a molecular weight of 724.00 g/mol. Its IUPAC name is [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] 4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [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] 4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoate
• PubChem CID: 172873144
• Molecular Formula: C42H65N3O7
• Molecular Weight: 724.00 g/mol
• Exact Mass: 723.48
• IUPAC Name: [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] 4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)NCCOCCNC(=O)CCN5C(=O)C=CC5=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C42H65N3O7/c1-28(2)7-6-8-29(3)33-11-12-34-32-10-9-30-27-31(17-20-41(30,4)35(32)18-21-42(33,34)5)52-40(50)16-13-36(46)43-22-25-51-26-23-44-37(47)19-24-45-38(48)14-15-39(45)49/h9,14-15,28-29,31-35H,6-8,10-13,16-27H2,1-5H3,(H,43,46)(H,44,47)
• InChIKey: CVPJDHVWJSHFCG-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.00
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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] 4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoate?

The IUPAC name of [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] 4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoate (CID 172873144) is [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] 4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoate.

What is the SMILES notation for [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] 4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoate?

The canonical SMILES for [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] 4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)NCCOCCNC(=O)CCN5C(=O)C=CC5=O)CCC4(C)C3CCC12C.

What is the InChIKey of [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] 4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoate?

The InChIKey is CVPJDHVWJSHFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H65N3O7/c1-28(2)7-6-8-29(3)33-11-12-34-32-10-9-30-27-31(17-20-41(30,4)35(32)18-21-42(33,34)5)52-40(50)16-13-36(46)43-22-25-51-26-23-44-37(47)19-24-45-38(48)14-15-39(45)49/h9,14-15,28-29,31-35H,6-8,10-13,16-27H2,1-5H3,(H,43,46)(H,44,47).

What are the key properties of [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] 4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoate?

[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] 4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoate has a molecular weight of 724.00 g/mol, XLogP of 6.28, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [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] 4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 172873144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).