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

C29H43NO2 — CID 154481595

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

1-[1-[[(8S,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]ethyl]pyrrolidine (PubChem CID 154481595) has the molecular formula C29H43NO2 and a molecular weight of 437.67 g/mol. Its IUPAC name is 1-[1-[[(8S,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]ethyl]pyrrolidine.

Molecular Properties

• Compound Name: 1-[1-[[(8S,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]ethyl]pyrrolidine
• PubChem CID: 154481595
• Molecular Formula: C29H43NO2
• Molecular Weight: 437.67 g/mol
• Exact Mass: 437.33
• IUPAC Name: 1-[1-[[(8S,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]ethyl]pyrrolidine
• SMILES: CC(OC1CCC2=CC[C@H]3[C@@H]4CC[C@@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)C1)N1CCCC1
• InChI: InChI=1S/C29H43NO2/c1-20(30-15-4-5-16-30)32-23-8-6-22-7-9-24-26-11-10-25(21-13-17-31-19-21)28(26,2)14-12-27(24)29(22,3)18-23/h7,13,17,19-20,23-27H,4-6,8-12,14-16,18H2,1-3H3/t20?,23?,24-,25-,26-,27-,28+,29-/m0/s1
• InChIKey: KLNMZSPDENDUPB-JBDKAKDFSA-N
• XLogP: 7.15
• TPSA: 25.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.67
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[1-[[(8S,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]ethyl]pyrrolidine (CID 154481595) is 1-[1-[[(8S,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]ethyl]pyrrolidine.

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

The canonical SMILES for 1-[1-[[(8S,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]ethyl]pyrrolidine is CC(OC1CCC2=CC[C@H]3[C@@H]4CC[C@@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)C1)N1CCCC1.

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

The InChIKey is KLNMZSPDENDUPB-JBDKAKDFSA-N. The full InChI is InChI=1S/C29H43NO2/c1-20(30-15-4-5-16-30)32-23-8-6-22-7-9-24-26-11-10-25(21-13-17-31-19-21)28(26,2)14-12-27(24)29(22,3)18-23/h7,13,17,19-20,23-27H,4-6,8-12,14-16,18H2,1-3H3/t20?,23?,24-,25-,26-,27-,28+,29-/m0/s1.

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

1-[1-[[(8S,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]ethyl]pyrrolidine has a molecular weight of 437.67 g/mol, XLogP of 7.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[(8S,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]ethyl]pyrrolidine is sourced from PubChem (CID 154481595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).