2-[2-[3-[[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]oxycarbonylamino]propoxy]ethoxy]ethoxy-propan-2-ylphosphinate

C38H67NO7P- — CID 140855738

About 2-[2-[3-[[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]oxycarbonylamino]propoxy]ethoxy]ethoxy-propan-2-ylphosphinate

2-[2-[3-[[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]oxycarbonylamino]propoxy]ethoxy]ethoxy-propan-2-ylphosphinate (PubChem CID 140855738) has the molecular formula C38H67NO7P- and a molecular weight of 680.93 g/mol. Its IUPAC name is 2-[2-[3-[[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]oxycarbonylamino]propoxy]ethoxy]ethoxy-propan-2-ylphosphinate.

Molecular Properties

• Compound Name: 2-[2-[3-[[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]oxycarbonylamino]propoxy]ethoxy]ethoxy-propan-2-ylphosphinate
• PubChem CID: 140855738
• Molecular Formula: C38H67NO7P-
• Molecular Weight: 680.93 g/mol
• Exact Mass: 680.47
• IUPAC Name: 2-[2-[3-[[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]oxycarbonylamino]propoxy]ethoxy]ethoxy-propan-2-ylphosphinate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCCOCCOCCOP(=O)([O-])C(C)C)CCC4(C)C3CCC12C
• InChI: InChI=1S/C38H68NO7P/c1-27(2)10-8-11-29(5)33-14-15-34-32-13-12-30-26-31(16-18-37(30,6)35(32)17-19-38(33,34)7)46-36(40)39-20-9-21-43-22-23-44-24-25-45-47(41,42)28(3)4/h12,27-29,31-35H,8-11,13-26H2,1-7H3,(H,39,40)(H,41,42)/p-1
• InChIKey: WFRLZQBFAKBTTG-UHFFFAOYSA-M
• XLogP: 8.52
• TPSA: 106.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.93
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[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]oxycarbonylamino]propoxy]ethoxy]ethoxy-propan-2-ylphosphinate?

The IUPAC name of 2-[2-[3-[[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]oxycarbonylamino]propoxy]ethoxy]ethoxy-propan-2-ylphosphinate (CID 140855738) is 2-[2-[3-[[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]oxycarbonylamino]propoxy]ethoxy]ethoxy-propan-2-ylphosphinate.

What is the SMILES notation for 2-[2-[3-[[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]oxycarbonylamino]propoxy]ethoxy]ethoxy-propan-2-ylphosphinate?

The canonical SMILES for 2-[2-[3-[[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]oxycarbonylamino]propoxy]ethoxy]ethoxy-propan-2-ylphosphinate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCCOCCOCCOP(=O)([O-])C(C)C)CCC4(C)C3CCC12C.

What is the InChIKey of 2-[2-[3-[[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]oxycarbonylamino]propoxy]ethoxy]ethoxy-propan-2-ylphosphinate?

The InChIKey is WFRLZQBFAKBTTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H68NO7P/c1-27(2)10-8-11-29(5)33-14-15-34-32-13-12-30-26-31(16-18-37(30,6)35(32)17-19-38(33,34)7)46-36(40)39-20-9-21-43-22-23-44-24-25-45-47(41,42)28(3)4/h12,27-29,31-35H,8-11,13-26H2,1-7H3,(H,39,40)(H,41,42)/p-1.

What are the key properties of 2-[2-[3-[[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]oxycarbonylamino]propoxy]ethoxy]ethoxy-propan-2-ylphosphinate?

2-[2-[3-[[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]oxycarbonylamino]propoxy]ethoxy]ethoxy-propan-2-ylphosphinate has a molecular weight of 680.93 g/mol, XLogP of 8.52, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[[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]oxycarbonylamino]propoxy]ethoxy]ethoxy-propan-2-ylphosphinate is sourced from PubChem (CID 140855738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).