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-prop-2-ynoxyethyl)pentanamide

C29H45NO5 — CID 176585127

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-prop-2-ynoxyethyl)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-prop-2-ynoxyethyl)pentanamide (PubChem CID 176585127) has the molecular formula C29H45NO5 and a molecular weight of 487.68 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-prop-2-ynoxyethyl)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-prop-2-ynoxyethyl)pentanamide
• PubChem CID: 176585127
• Molecular Formula: C29H45NO5
• Molecular Weight: 487.68 g/mol
• Exact Mass: 487.33
• 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-prop-2-ynoxyethyl)pentanamide
• SMILES: C#CCOCCNC(=O)CCC(C)C1CCC2C3CC=C4CC(OOO)CCC4(C)C3CCC12C
• InChI: InChI=1S/C29H45NO5/c1-5-17-33-18-16-30-27(31)11-6-20(2)24-9-10-25-23-8-7-21-19-22(34-35-32)12-14-28(21,3)26(23)13-15-29(24,25)4/h1,7,20,22-26,32H,6,8-19H2,2-4H3,(H,30,31)
• InChIKey: TZGMKFOKMPTEGT-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.68
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-prop-2-ynoxyethyl)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-prop-2-ynoxyethyl)pentanamide (CID 176585127) 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-prop-2-ynoxyethyl)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-prop-2-ynoxyethyl)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-prop-2-ynoxyethyl)pentanamide is C#CCOCCNC(=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-prop-2-ynoxyethyl)pentanamide?

The InChIKey is TZGMKFOKMPTEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO5/c1-5-17-33-18-16-30-27(31)11-6-20(2)24-9-10-25-23-8-7-21-19-22(34-35-32)12-14-28(21,3)26(23)13-15-29(24,25)4/h1,7,20,22-26,32H,6,8-19H2,2-4H3,(H,30,31).

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-prop-2-ynoxyethyl)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-prop-2-ynoxyethyl)pentanamide has a molecular weight of 487.68 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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-prop-2-ynoxyethyl)pentanamide is sourced from PubChem (CID 176585127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).