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

C31H48NO6- — CID 176585130

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

4-(10,13-dimethyl-3-oxidoperoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]pentanamide (PubChem CID 176585130) has the molecular formula C31H48NO6- and a molecular weight of 530.73 g/mol. Its IUPAC name is 4-(10,13-dimethyl-3-oxidoperoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]pentanamide.

Molecular Properties

• Compound Name: 4-(10,13-dimethyl-3-oxidoperoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]pentanamide
• PubChem CID: 176585130
• Molecular Formula: C31H48NO6-
• Molecular Weight: 530.73 g/mol
• Exact Mass: 530.35
• IUPAC Name: 4-(10,13-dimethyl-3-oxidoperoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]pentanamide
• SMILES: C#CCOCCOCCNC(=O)CCC(C)C1CCC2C3CC=C4CC(OO[O-])CCC4(C)C3CCC12C
• InChI: InChI=1S/C31H49NO6/c1-5-17-35-19-20-36-18-16-32-29(33)11-6-22(2)26-9-10-27-25-8-7-23-21-24(37-38-34)12-14-30(23,3)28(25)13-15-31(26,27)4/h1,7,22,24-28,34H,6,8-21H2,2-4H3,(H,32,33)/p-1
• InChIKey: DRCGQWKIFNJXSW-UHFFFAOYSA-M
• XLogP: 4.36
• TPSA: 89.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.73
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 4-(10,13-dimethyl-3-oxidoperoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]pentanamide (CID 176585130) is 4-(10,13-dimethyl-3-oxidoperoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]pentanamide.

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

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

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

The InChIKey is DRCGQWKIFNJXSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H49NO6/c1-5-17-35-19-20-36-18-16-32-29(33)11-6-22(2)26-9-10-27-25-8-7-23-21-24(37-38-34)12-14-30(23,3)28(25)13-15-31(26,27)4/h1,7,22,24-28,34H,6,8-21H2,2-4H3,(H,32,33)/p-1.

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

4-(10,13-dimethyl-3-oxidoperoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]pentanamide has a molecular weight of 530.73 g/mol, XLogP of 4.36, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(10,13-dimethyl-3-oxidoperoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]pentanamide is sourced from PubChem (CID 176585130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).