3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;4-[(3S,10R,13S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine

C50H70N2 — CID 158467748

About 3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;4-[(3S,10R,13S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine

3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;4-[(3S,10R,13S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine (PubChem CID 158467748) has the molecular formula C50H70N2 and a molecular weight of 699.12 g/mol. Its IUPAC name is 3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;4-[(3S,10R,13S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine.

Molecular Properties

• Compound Name: 3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;4-[(3S,10R,13S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine
• PubChem CID: 158467748
• Molecular Formula: C50H70N2
• Molecular Weight: 699.12 g/mol
• Exact Mass: 698.55
• IUPAC Name: 3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;4-[(3S,10R,13S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine
• SMILES: C[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2c2ccncc2)C1.C[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(c5cccnc5)[C@@]4(C)CCC32)C1
• InChI: InChI=1S/2C25H35N/c1-17-8-12-24(2)19(16-17)4-5-20-22-7-6-21(18-10-14-26-15-11-18)25(22,3)13-9-23(20)24;1-17-10-12-24(2)19(15-17)6-7-20-22-9-8-21(18-5-4-14-26-16-18)25(22,3)13-11-23(20)24/h4,10-11,14-15,17,20-23H,5-9,12-13,16H2,1-3H3;4-6,14,16-17,20-23H,7-13,15H2,1-3H3/t17-,20?,21+,22?,23?,24-,25+;17-,20?,21?,22?,23?,24-,25+/m00/s1
• InChIKey: HFYQPVPJBJWLJP-DGYBDOBJSA-N
• XLogP: 13.53
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.12
LogP ≤ 5	13.53
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 3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;4-[(3S,10R,13S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine?

The IUPAC name of 3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;4-[(3S,10R,13S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine (CID 158467748) is 3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;4-[(3S,10R,13S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine.

What is the SMILES notation for 3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;4-[(3S,10R,13S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine?

The canonical SMILES for 3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;4-[(3S,10R,13S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine is C[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2c2ccncc2)C1.C[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(c5cccnc5)[C@@]4(C)CCC32)C1.

What is the InChIKey of 3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;4-[(3S,10R,13S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine?

The InChIKey is HFYQPVPJBJWLJP-DGYBDOBJSA-N. The full InChI is InChI=1S/2C25H35N/c1-17-8-12-24(2)19(16-17)4-5-20-22-7-6-21(18-10-14-26-15-11-18)25(22,3)13-9-23(20)24;1-17-10-12-24(2)19(15-17)6-7-20-22-9-8-21(18-5-4-14-26-16-18)25(22,3)13-11-23(20)24/h4,10-11,14-15,17,20-23H,5-9,12-13,16H2,1-3H3;4-6,14,16-17,20-23H,7-13,15H2,1-3H3/t17-,20?,21+,22?,23?,24-,25+;17-,20?,21?,22?,23?,24-,25+/m00/s1.

What are the key properties of 3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;4-[(3S,10R,13S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine?

3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;4-[(3S,10R,13S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine has a molecular weight of 699.12 g/mol, XLogP of 13.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;4-[(3S,10R,13S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine is sourced from PubChem (CID 158467748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).