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

C25H44N2 — CID 67423307

IUPAC1-[(2R,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC[C@@H](N5CCNCC5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H44N2/c1-4-18-7-10-22-21-9-6-19-5-8-20(27-15-13-26-14-16-27)17-25(19,3)23(21)11-12-24(18,22)2/h18-23,26H,4-17H2,1-3H3/t18-,19+,20+,21-,22-,23-,24+,25-/m0/s1
InChIKeyVRCZTJAIBFVXLS-DYGDIFRUSA-N
MW372.64 g/mol
LogP5.33
Rot. Bonds2

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

1-[(2R,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine (PubChem CID 67423307) has the molecular formula C25H44N2 and a molecular weight of 372.64 g/mol. Its IUPAC name is 1-[(2R,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine.

Molecular Properties

Compound Name1-[(2R,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine
PubChem CID67423307
Molecular FormulaC25H44N2
Molecular Weight372.64 g/mol
Exact Mass372.35
IUPAC Name1-[(2R,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC[C@@H](N5CCNCC5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H44N2/c1-4-18-7-10-22-21-9-6-19-5-8-20(27-15-13-26-14-16-27)17-25(19,3)23(21)11-12-24(18,22)2/h18-23,26H,4-17H2,1-3H3/t18-,19+,20+,21-,22-,23-,24+,25-/m0/s1
InChIKeyVRCZTJAIBFVXLS-DYGDIFRUSA-N
XLogP5.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine?
The IUPAC name of 1-[(2R,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine (CID 67423307) is 1-[(2R,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine.
What is the SMILES notation for 1-[(2R,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine?
The canonical SMILES for 1-[(2R,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine is CC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC[C@@H](N5CCNCC5)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(2R,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine?
The InChIKey is VRCZTJAIBFVXLS-DYGDIFRUSA-N. The full InChI is InChI=1S/C25H44N2/c1-4-18-7-10-22-21-9-6-19-5-8-20(27-15-13-26-14-16-27)17-25(19,3)23(21)11-12-24(18,22)2/h18-23,26H,4-17H2,1-3H3/t18-,19+,20+,21-,22-,23-,24+,25-/m0/s1.
What are the key properties of 1-[(2R,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine?
1-[(2R,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine has a molecular weight of 372.64 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine is sourced from PubChem (CID 67423307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).