2-[(3,13-diethyl-4,10-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl)methyl]-3-methylbut-2-en-1-imine;ethane

C31H55N — CID 143549773

IUPAC2-[(3,13-diethyl-4,10-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl)methyl]-3-methylbut-2-en-1-imine;ethane
SMILESCC.[H]/N=C/C(CC1(C)C(CC)CCC2(C)C3CCC4(CC)CCCC4C3CCC12)=C(C)C
InChIInChI=1S/C29H49N.C2H6/c1-7-22-13-16-27(5)24-14-17-29(8-2)15-9-10-25(29)23(24)11-12-26(27)28(22,6)18-21(19-30)20(3)4;1-2/h19,22-26,30H,7-18H2,1-6H3;1-2H3/b30-19+;
InChIKeyOFSDLOQTDJEBDT-QUIZVCAPSA-N
MW441.79 g/mol
LogP9.85
Rot. Bonds5

About 2-[(3,13-diethyl-4,10-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl)methyl]-3-methylbut-2-en-1-imine;ethane

2-[(3,13-diethyl-4,10-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl)methyl]-3-methylbut-2-en-1-imine;ethane (PubChem CID 143549773) has the molecular formula C31H55N and a molecular weight of 441.79 g/mol. Its IUPAC name is 2-[(3,13-diethyl-4,10-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl)methyl]-3-methylbut-2-en-1-imine;ethane.

Molecular Properties

Compound Name2-[(3,13-diethyl-4,10-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl)methyl]-3-methylbut-2-en-1-imine;ethane
PubChem CID143549773
Molecular FormulaC31H55N
Molecular Weight441.79 g/mol
Exact Mass441.43
IUPAC Name2-[(3,13-diethyl-4,10-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl)methyl]-3-methylbut-2-en-1-imine;ethane
SMILESCC.[H]/N=C/C(CC1(C)C(CC)CCC2(C)C3CCC4(CC)CCCC4C3CCC12)=C(C)C
InChIInChI=1S/C29H49N.C2H6/c1-7-22-13-16-27(5)24-14-17-29(8-2)15-9-10-25(29)23(24)11-12-26(27)28(22,6)18-21(19-30)20(3)4;1-2/h19,22-26,30H,7-18H2,1-6H3;1-2H3/b30-19+;
InChIKeyOFSDLOQTDJEBDT-QUIZVCAPSA-N
XLogP9.85
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(3,13-diethyl-4,10-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl)methyl]-3-methylbut-2-en-1-imine;ethane 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 2-[(3,13-diethyl-4,10-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl)methyl]-3-methylbut-2-en-1-imine;ethane?
The IUPAC name of 2-[(3,13-diethyl-4,10-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl)methyl]-3-methylbut-2-en-1-imine;ethane (CID 143549773) is 2-[(3,13-diethyl-4,10-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl)methyl]-3-methylbut-2-en-1-imine;ethane.
What is the SMILES notation for 2-[(3,13-diethyl-4,10-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl)methyl]-3-methylbut-2-en-1-imine;ethane?
The canonical SMILES for 2-[(3,13-diethyl-4,10-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl)methyl]-3-methylbut-2-en-1-imine;ethane is CC.[H]/N=C/C(CC1(C)C(CC)CCC2(C)C3CCC4(CC)CCCC4C3CCC12)=C(C)C.
What is the InChIKey of 2-[(3,13-diethyl-4,10-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl)methyl]-3-methylbut-2-en-1-imine;ethane?
The InChIKey is OFSDLOQTDJEBDT-QUIZVCAPSA-N. The full InChI is InChI=1S/C29H49N.C2H6/c1-7-22-13-16-27(5)24-14-17-29(8-2)15-9-10-25(29)23(24)11-12-26(27)28(22,6)18-21(19-30)20(3)4;1-2/h19,22-26,30H,7-18H2,1-6H3;1-2H3/b30-19+;.
What are the key properties of 2-[(3,13-diethyl-4,10-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl)methyl]-3-methylbut-2-en-1-imine;ethane?
2-[(3,13-diethyl-4,10-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl)methyl]-3-methylbut-2-en-1-imine;ethane has a molecular weight of 441.79 g/mol, XLogP of 9.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,13-diethyl-4,10-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl)methyl]-3-methylbut-2-en-1-imine;ethane is sourced from PubChem (CID 143549773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).