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

C26H35NO — CID 167244536

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

4-[[(3S,10R,13S)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine (PubChem CID 167244536) has the molecular formula C26H35NO and a molecular weight of 377.57 g/mol. Its IUPAC name is 4-[[(3S,10R,13S)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine.

Molecular Properties

• Compound Name: 4-[[(3S,10R,13S)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine
• PubChem CID: 167244536
• Molecular Formula: C26H35NO
• Molecular Weight: 377.57 g/mol
• Exact Mass: 377.27
• IUPAC Name: 4-[[(3S,10R,13S)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine
• SMILES: CC1=CCC2C3CC=C4C[C@@H](OCc5ccncc5)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C26H35NO/c1-18-4-7-23-22-6-5-20-16-21(28-17-19-10-14-27-15-11-19)8-12-26(20,3)24(22)9-13-25(18,23)2/h4-5,10-11,14-15,21-24H,6-9,12-13,16-17H2,1-3H3/t21-,22?,23?,24?,25+,26-/m0/s1
• InChIKey: GJRGSKUBVUUCTE-LDPAPSECSA-N
• XLogP: 6.49
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.57
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
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 4-[[(3S,10R,13S)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine?

The IUPAC name of 4-[[(3S,10R,13S)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine (CID 167244536) is 4-[[(3S,10R,13S)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine.

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

The canonical SMILES for 4-[[(3S,10R,13S)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine is CC1=CCC2C3CC=C4C[C@@H](OCc5ccncc5)CC[C@]4(C)C3CC[C@]12C.

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

The InChIKey is GJRGSKUBVUUCTE-LDPAPSECSA-N. The full InChI is InChI=1S/C26H35NO/c1-18-4-7-23-22-6-5-20-16-21(28-17-19-10-14-27-15-11-19)8-12-26(20,3)24(22)9-13-25(18,23)2/h4-5,10-11,14-15,21-24H,6-9,12-13,16-17H2,1-3H3/t21-,22?,23?,24?,25+,26-/m0/s1.

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

4-[[(3S,10R,13S)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine has a molecular weight of 377.57 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S,10R,13S)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine is sourced from PubChem (CID 167244536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).