[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] 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate;4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide

C64H112N2O17 — CID 159737128

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] 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate;4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide

[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] 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate;4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide (PubChem CID 159737128) has the molecular formula C64H112N2O17 and a molecular weight of 1181.60 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] 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate;4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide.

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] 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate;4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
• PubChem CID: 159737128
• Molecular Formula: C64H112N2O17
• Molecular Weight: 1181.60 g/mol
• Exact Mass: 1180.80
• 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] 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate;4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
• SMILES: CCCOCCOCCOCCOCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.COCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C39H68O6.C25H44N2O11/c1-7-20-41-22-24-43-26-27-44-25-23-42-21-17-37(40)45-32-15-18-38(5)31(28-32)11-12-33-35-14-13-34(30(4)10-8-9-29(2)3)39(35,6)19-16-36(33)38;1-31-9-10-33-13-14-35-17-18-37-21-22-38-20-19-36-16-15-34-12-11-32-8-6-26-23(28)3-2-7-27-24(29)4-5-25(27)30/h11,29-30,32-36H,7-10,12-28H2,1-6H3;4-5H,2-3,6-22H2,1H3,(H,26,28)
• InChIKey: NBZCBQJKCXYDSP-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 203.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 48
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.60
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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] 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate;4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide?

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] 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate;4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide (CID 159737128) 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] 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate;4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide.

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] 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate;4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide?

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] 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate;4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide is CCCOCCOCCOCCOCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.COCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCN1C(=O)C=CC1=O.

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] 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate;4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide?

The InChIKey is NBZCBQJKCXYDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68O6.C25H44N2O11/c1-7-20-41-22-24-43-26-27-44-25-23-42-21-17-37(40)45-32-15-18-38(5)31(28-32)11-12-33-35-14-13-34(30(4)10-8-9-29(2)3)39(35,6)19-16-36(33)38;1-31-9-10-33-13-14-35-17-18-37-21-22-38-20-19-36-16-15-34-12-11-32-8-6-26-23(28)3-2-7-27-24(29)4-5-25(27)30/h11,29-30,32-36H,7-10,12-28H2,1-6H3;4-5H,2-3,6-22H2,1H3,(H,26,28).

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] 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate;4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide?

[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] 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate;4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide has a molecular weight of 1181.60 g/mol, XLogP of 8.38, 48 rotatable bonds, 1 hydrogen bond donors, and 17 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] 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate;4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide is sourced from PubChem (CID 159737128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).