[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] 3-aminopyrrolidine-1-carboxylate

C29H40N2O4 — CID 66611644

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] 3-aminopyrrolidine-1-carboxylate

[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] 3-aminopyrrolidine-1-carboxylate (PubChem CID 66611644) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 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] 3-aminopyrrolidine-1-carboxylate.

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] 3-aminopyrrolidine-1-carboxylate
• PubChem CID: 66611644
• Molecular Formula: C29H40N2O4
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.30
• 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] 3-aminopyrrolidine-1-carboxylate
• SMILES: CC12CCC3C(CCC4CC(OC(=O)N5CCC(N)C5)CCC43C)C1=CCC2c1ccc(=O)oc1
• InChI: InChI=1S/C29H40N2O4/c1-28-12-9-21(35-27(33)31-14-11-20(30)16-31)15-19(28)4-5-22-24-7-6-23(18-3-8-26(32)34-17-18)29(24,2)13-10-25(22)28/h3,7-8,17,19-23,25H,4-6,9-16,30H2,1-2H3
• InChIKey: AUUPWPYJXBUJMI-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 85.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	5.22
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] 3-aminopyrrolidine-1-carboxylate?

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] 3-aminopyrrolidine-1-carboxylate (CID 66611644) 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] 3-aminopyrrolidine-1-carboxylate.

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] 3-aminopyrrolidine-1-carboxylate?

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] 3-aminopyrrolidine-1-carboxylate is CC12CCC3C(CCC4CC(OC(=O)N5CCC(N)C5)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] 3-aminopyrrolidine-1-carboxylate?

The InChIKey is AUUPWPYJXBUJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O4/c1-28-12-9-21(35-27(33)31-14-11-20(30)16-31)15-19(28)4-5-22-24-7-6-23(18-3-8-26(32)34-17-18)29(24,2)13-10-25(22)28/h3,7-8,17,19-23,25H,4-6,9-16,30H2,1-2H3.

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] 3-aminopyrrolidine-1-carboxylate?

[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] 3-aminopyrrolidine-1-carboxylate has a molecular weight of 480.65 g/mol, XLogP of 5.22, 2 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] 3-aminopyrrolidine-1-carboxylate is sourced from PubChem (CID 66611644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).