ethane;(2Z)-5-(3-methyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-prop-2-enylideneheptan-1-imine

C30H49N — CID 162382704

IUPACethane;(2Z)-5-(3-methyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-prop-2-enylideneheptan-1-imine
SMILESCC.[H]/N=C/C(=C\C=C)CCC(CC)C1CCC2C1CCC1C3CCC(C)CC3=CCC12
InChIInChI=1S/C28H43N.C2H6/c1-4-6-20(18-29)8-9-21(5-2)23-13-14-28-25(23)15-16-26-24-11-7-19(3)17-22(24)10-12-27(26)28;1-2/h4,6,10,18-19,21,23-29H,1,5,7-9,11-17H2,2-3H3;1-2H3/b20-6-,29-18+;
InChIKeyCJFGTEXVXWFXIU-LTSFPCCESA-N
MW423.73 g/mol
LogP9.02
Rot. Bonds7

About ethane;(2Z)-5-(3-methyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-prop-2-enylideneheptan-1-imine

ethane;(2Z)-5-(3-methyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-prop-2-enylideneheptan-1-imine (PubChem CID 162382704) has the molecular formula C30H49N and a molecular weight of 423.73 g/mol. Its IUPAC name is ethane;(2Z)-5-(3-methyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-prop-2-enylideneheptan-1-imine.

Molecular Properties

Compound Nameethane;(2Z)-5-(3-methyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-prop-2-enylideneheptan-1-imine
PubChem CID162382704
Molecular FormulaC30H49N
Molecular Weight423.73 g/mol
Exact Mass423.39
IUPAC Nameethane;(2Z)-5-(3-methyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-prop-2-enylideneheptan-1-imine
SMILESCC.[H]/N=C/C(=C\C=C)CCC(CC)C1CCC2C1CCC1C3CCC(C)CC3=CCC12
InChIInChI=1S/C28H43N.C2H6/c1-4-6-20(18-29)8-9-21(5-2)23-13-14-28-25(23)15-16-26-24-11-7-19(3)17-22(24)10-12-27(26)28;1-2/h4,6,10,18-19,21,23-29H,1,5,7-9,11-17H2,2-3H3;1-2H3/b20-6-,29-18+;
InChIKeyCJFGTEXVXWFXIU-LTSFPCCESA-N
XLogP9.02
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.73
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;(2Z)-5-(3-methyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-prop-2-enylideneheptan-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(2Z)-5-(3-methyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-prop-2-enylideneheptan-1-imine?
The IUPAC name of ethane;(2Z)-5-(3-methyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-prop-2-enylideneheptan-1-imine (CID 162382704) is ethane;(2Z)-5-(3-methyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-prop-2-enylideneheptan-1-imine.
What is the SMILES notation for ethane;(2Z)-5-(3-methyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-prop-2-enylideneheptan-1-imine?
The canonical SMILES for ethane;(2Z)-5-(3-methyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-prop-2-enylideneheptan-1-imine is CC.[H]/N=C/C(=C\C=C)CCC(CC)C1CCC2C1CCC1C3CCC(C)CC3=CCC12.
What is the InChIKey of ethane;(2Z)-5-(3-methyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-prop-2-enylideneheptan-1-imine?
The InChIKey is CJFGTEXVXWFXIU-LTSFPCCESA-N. The full InChI is InChI=1S/C28H43N.C2H6/c1-4-6-20(18-29)8-9-21(5-2)23-13-14-28-25(23)15-16-26-24-11-7-19(3)17-22(24)10-12-27(26)28;1-2/h4,6,10,18-19,21,23-29H,1,5,7-9,11-17H2,2-3H3;1-2H3/b20-6-,29-18+;.
What are the key properties of ethane;(2Z)-5-(3-methyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-prop-2-enylideneheptan-1-imine?
ethane;(2Z)-5-(3-methyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-prop-2-enylideneheptan-1-imine has a molecular weight of 423.73 g/mol, XLogP of 9.02, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z)-5-(3-methyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-prop-2-enylideneheptan-1-imine is sourced from PubChem (CID 162382704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).