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

C29H45NO2 — CID 66697511

About 1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-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)-17-(furan-3-yl)-10,13-dimethyl-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 66697511) has the molecular formula C29H45NO2 and a molecular weight of 439.68 g/mol. Its IUPAC name is 1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-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)-17-(furan-3-yl)-10,13-dimethyl-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: 66697511
• Molecular Formula: C29H45NO2
• Molecular Weight: 439.68 g/mol
• Exact Mass: 439.35
• IUPAC Name: 1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-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](c4ccoc4)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C29H45NO2/c1-28-12-9-23(32-18-16-30-14-3-4-15-30)19-22(28)5-6-24-26-8-7-25(21-11-17-31-20-21)29(26,2)13-10-27(24)28/h11,17,20,22-27H,3-10,12-16,18-19H2,1-2H3/t22-,23+,24+,25-,26-,27+,28+,29-/m1/s1
• InChIKey: NUZDLGAFAKDFSA-LLOTTWJLSA-N
• XLogP: 6.89
• TPSA: 25.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.68
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-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)-17-(furan-3-yl)-10,13-dimethyl-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 66697511) is 1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-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)-17-(furan-3-yl)-10,13-dimethyl-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)-17-(furan-3-yl)-10,13-dimethyl-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](c4ccoc4)[C@@]3(C)CC[C@@H]12.

What is the InChIKey of 1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-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 NUZDLGAFAKDFSA-LLOTTWJLSA-N. The full InChI is InChI=1S/C29H45NO2/c1-28-12-9-23(32-18-16-30-14-3-4-15-30)19-22(28)5-6-24-26-8-7-25(21-11-17-31-20-21)29(26,2)13-10-27(24)28/h11,17,20,22-27H,3-10,12-16,18-19H2,1-2H3/t22-,23+,24+,25-,26-,27+,28+,29-/m1/s1.

What are the key properties of 1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-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)-17-(furan-3-yl)-10,13-dimethyl-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 439.68 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-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 66697511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).