(2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine

C24H32N2 — CID 118523835

About (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine

(2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine (PubChem CID 118523835) has the molecular formula C24H32N2 and a molecular weight of 348.53 g/mol. Its IUPAC name is (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine.

Molecular Properties

• Compound Name: (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine
• PubChem CID: 118523835
• Molecular Formula: C24H32N2
• Molecular Weight: 348.53 g/mol
• Exact Mass: 348.26
• IUPAC Name: (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine
• SMILES: C[C@]12C[C@@H](N)CCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
• InChI: InChI=1S/C24H32N2/c1-23-12-11-22-19(8-6-17-5-7-18(25)14-24(17,22)2)21(23)10-9-20(23)16-4-3-13-26-15-16/h3-4,6,9,13,15,18-19,21-22H,5,7-8,10-12,14,25H2,1-2H3/t18-,19-,21-,22-,23+,24-/m0/s1
• InChIKey: DZGZSXLXDOHMHX-NUQKRPODSA-N
• XLogP: 5.36
• TPSA: 38.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.53
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine?

The IUPAC name of (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine (CID 118523835) is (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine.

What is the SMILES notation for (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine?

The canonical SMILES for (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine is C[C@]12C[C@@H](N)CCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12.

What is the InChIKey of (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine?

The InChIKey is DZGZSXLXDOHMHX-NUQKRPODSA-N. The full InChI is InChI=1S/C24H32N2/c1-23-12-11-22-19(8-6-17-5-7-18(25)14-24(17,22)2)21(23)10-9-20(23)16-4-3-13-26-15-16/h3-4,6,9,13,15,18-19,21-22H,5,7-8,10-12,14,25H2,1-2H3/t18-,19-,21-,22-,23+,24-/m0/s1.

What are the key properties of (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine?

(2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine has a molecular weight of 348.53 g/mol, XLogP of 5.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine is sourced from PubChem (CID 118523835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).