[10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate

C31H44N2O4 — CID 66777073

About [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate

[10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate (PubChem CID 66777073) has the molecular formula C31H44N2O4 and a molecular weight of 508.70 g/mol. Its IUPAC name is [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate.

Molecular Properties

• Compound Name: [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate
• PubChem CID: 66777073
• Molecular Formula: C31H44N2O4
• Molecular Weight: 508.70 g/mol
• Exact Mass: 508.33
• IUPAC Name: [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate
• SMILES: CC12CCC3C(CCC4CC(OC(=O)NCCN5CCCC5)CCC43C)C1=CCC2c1ccc(=O)oc1
• InChI: InChI=1S/C31H44N2O4/c1-30-13-11-23(37-29(35)32-15-18-33-16-3-4-17-33)19-22(30)6-7-24-26-9-8-25(21-5-10-28(34)36-20-21)31(26,2)14-12-27(24)30/h5,9-10,20,22-25,27H,3-4,6-8,11-19H2,1-2H3,(H,32,35)
• InChIKey: LZAWFNDCVPALFG-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.70
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate?

The IUPAC name of [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate (CID 66777073) is [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate.

What is the SMILES notation for [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate?

The canonical SMILES for [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate is CC12CCC3C(CCC4CC(OC(=O)NCCN5CCCC5)CCC43C)C1=CCC2c1ccc(=O)oc1.

What is the InChIKey of [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate?

The InChIKey is LZAWFNDCVPALFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O4/c1-30-13-11-23(37-29(35)32-15-18-33-16-3-4-17-33)19-22(30)6-7-24-26-9-8-25(21-5-10-28(34)36-20-21)31(26,2)14-12-27(24)30/h5,9-10,20,22-25,27H,3-4,6-8,11-19H2,1-2H3,(H,32,35).

What are the key properties of [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate?

[10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate has a molecular weight of 508.70 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate is sourced from PubChem (CID 66777073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).