3-[10,13-dimethyl-3-(2-methylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;ethane

C30H43N — CID 171539051

About 3-[10,13-dimethyl-3-(2-methylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;ethane

3-[10,13-dimethyl-3-(2-methylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;ethane (PubChem CID 171539051) has the molecular formula C30H43N and a molecular weight of 417.68 g/mol. Its IUPAC name is 3-[10,13-dimethyl-3-(2-methylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;ethane.

Molecular Properties

• Compound Name: 3-[10,13-dimethyl-3-(2-methylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;ethane
• PubChem CID: 171539051
• Molecular Formula: C30H43N
• Molecular Weight: 417.68 g/mol
• Exact Mass: 417.34
• IUPAC Name: 3-[10,13-dimethyl-3-(2-methylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;ethane
• SMILES: C=C(C)CC1CCC2(C)C(=CCC3C2CCC2(C)C(c4cccnc4)=CCC32)C1.CC
• InChI: InChI=1S/C28H37N.C2H6/c1-19(2)16-20-11-13-27(3)22(17-20)7-8-23-25-10-9-24(21-6-5-15-29-18-21)28(25,4)14-12-26(23)27;1-2/h5-7,9,15,18,20,23,25-26H,1,8,10-14,16-17H2,2-4H3;1-2H3
• InChIKey: FSORNDQAEZFJLC-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.68
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[10,13-dimethyl-3-(2-methylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;ethane?

The IUPAC name of 3-[10,13-dimethyl-3-(2-methylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;ethane (CID 171539051) is 3-[10,13-dimethyl-3-(2-methylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;ethane.

What is the SMILES notation for 3-[10,13-dimethyl-3-(2-methylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;ethane?

The canonical SMILES for 3-[10,13-dimethyl-3-(2-methylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;ethane is C=C(C)CC1CCC2(C)C(=CCC3C2CCC2(C)C(c4cccnc4)=CCC32)C1.CC.

What is the InChIKey of 3-[10,13-dimethyl-3-(2-methylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;ethane?

The InChIKey is FSORNDQAEZFJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N.C2H6/c1-19(2)16-20-11-13-27(3)22(17-20)7-8-23-25-10-9-24(21-6-5-15-29-18-21)28(25,4)14-12-26(23)27;1-2/h5-7,9,15,18,20,23,25-26H,1,8,10-14,16-17H2,2-4H3;1-2H3.

What are the key properties of 3-[10,13-dimethyl-3-(2-methylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;ethane?

3-[10,13-dimethyl-3-(2-methylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;ethane has a molecular weight of 417.68 g/mol, XLogP of 8.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[10,13-dimethyl-3-(2-methylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;ethane is sourced from PubChem (CID 171539051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).