4-[10,13-dimethyl-3-(trioxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide

C35H57NO8 — CID 176585129

About 4-[10,13-dimethyl-3-(trioxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide

4-[10,13-dimethyl-3-(trioxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 176585129) has the molecular formula C35H57NO8 and a molecular weight of 619.84 g/mol. Its IUPAC name is 4-[10,13-dimethyl-3-(trioxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 4-[10,13-dimethyl-3-(trioxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 176585129
• Molecular Formula: C35H57NO8
• Molecular Weight: 619.84 g/mol
• Exact Mass: 619.41
• IUPAC Name: 4-[10,13-dimethyl-3-(trioxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
• SMILES: C#CCOCCOCCOCCOCCNC(=O)CCC(C)C1CCC2C3CC=C4CC(OOO)CCC4(C)C3CCC12C
• InChI: InChI=1S/C35H57NO8/c1-5-17-39-19-21-41-23-24-42-22-20-40-18-16-36-33(37)11-6-26(2)30-9-10-31-29-8-7-27-25-28(43-44-38)12-14-34(27,3)32(29)13-15-35(30,31)4/h1,7,26,28-32,38H,6,8-25H2,2-4H3,(H,36,37)
• InChIKey: FHQVOUFPRGZTIL-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 104.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.84
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[10,13-dimethyl-3-(trioxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of 4-[10,13-dimethyl-3-(trioxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide (CID 176585129) is 4-[10,13-dimethyl-3-(trioxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide.

What is the SMILES notation for 4-[10,13-dimethyl-3-(trioxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide?

The canonical SMILES for 4-[10,13-dimethyl-3-(trioxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide is C#CCOCCOCCOCCOCCNC(=O)CCC(C)C1CCC2C3CC=C4CC(OOO)CCC4(C)C3CCC12C.

What is the InChIKey of 4-[10,13-dimethyl-3-(trioxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is FHQVOUFPRGZTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57NO8/c1-5-17-39-19-21-41-23-24-42-22-20-40-18-16-36-33(37)11-6-26(2)30-9-10-31-29-8-7-27-25-28(43-44-38)12-14-34(27,3)32(29)13-15-35(30,31)4/h1,7,26,28-32,38H,6,8-25H2,2-4H3,(H,36,37).

What are the key properties of 4-[10,13-dimethyl-3-(trioxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide?

4-[10,13-dimethyl-3-(trioxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 619.84 g/mol, XLogP of 5.59, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10,13-dimethyl-3-(trioxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 176585129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).