1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine

C31H47NO — CID 67680511

About 1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine

1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine (PubChem CID 67680511) has the molecular formula C31H47NO and a molecular weight of 449.72 g/mol. Its IUPAC name is 1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine.

Molecular Properties

• Compound Name: 1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine
• PubChem CID: 67680511
• Molecular Formula: C31H47NO
• Molecular Weight: 449.72 g/mol
• Exact Mass: 449.37
• IUPAC Name: 1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine
• SMILES: C[C@]12CC[C@H](OCCN3CCCC3)C[C@H]1CC[C@H]1[C@H]3CC[C@H](c4ccccc4)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C31H47NO/c1-30-16-14-25(33-21-20-32-18-6-7-19-32)22-24(30)10-11-26-28-13-12-27(23-8-4-3-5-9-23)31(28,2)17-15-29(26)30/h3-5,8-9,24-29H,6-7,10-22H2,1-2H3/t24-,25+,26+,27-,28-,29+,30+,31-/m1/s1
• InChIKey: ZRBMHJZUQXWXJN-VGEJZCJYSA-N
• XLogP: 7.29
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.72
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine?

The IUPAC name of 1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine (CID 67680511) is 1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine.

What is the SMILES notation for 1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine?

The canonical SMILES for 1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine is C[C@]12CC[C@H](OCCN3CCCC3)C[C@H]1CC[C@H]1[C@H]3CC[C@H](c4ccccc4)[C@@]3(C)CC[C@@H]12.

What is the InChIKey of 1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine?

The InChIKey is ZRBMHJZUQXWXJN-VGEJZCJYSA-N. The full InChI is InChI=1S/C31H47NO/c1-30-16-14-25(33-21-20-32-18-6-7-19-32)22-24(30)10-11-26-28-13-12-27(23-8-4-3-5-9-23)31(28,2)17-15-29(26)30/h3-5,8-9,24-29H,6-7,10-22H2,1-2H3/t24-,25+,26+,27-,28-,29+,30+,31-/m1/s1.

What are the key properties of 1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine?

1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine has a molecular weight of 449.72 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine is sourced from PubChem (CID 67680511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).