7,13-bis(ethenyl)-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine;2-methylbuta-1,3-diene

C27H39N — CID 143827553

IUPAC7,13-bis(ethenyl)-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine;2-methylbuta-1,3-diene
SMILESC=CC(=C)C.[H]/N=C1/C=C2CC(C=C)C3C(CCC4(C=C)C(C)CCC34)C2CC1
InChIInChI=1S/C22H31N.C5H8/c1-4-15-12-16-13-17(23)7-8-18(16)19-10-11-22(5-2)14(3)6-9-20(22)21(15)19;1-4-5(2)3/h4-5,13-15,18-21,23H,1-2,6-12H2,3H3;4H,1-2H2,3H3/b23-17+;
InChIKeyGABLOHRRPNNCMD-YFZNFVDXSA-N
MW377.62 g/mol
LogP7.54
Rot. Bonds3

About 7,13-bis(ethenyl)-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine;2-methylbuta-1,3-diene

7,13-bis(ethenyl)-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine;2-methylbuta-1,3-diene (PubChem CID 143827553) has the molecular formula C27H39N and a molecular weight of 377.62 g/mol. Its IUPAC name is 7,13-bis(ethenyl)-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine;2-methylbuta-1,3-diene.

Molecular Properties

Compound Name7,13-bis(ethenyl)-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine;2-methylbuta-1,3-diene
PubChem CID143827553
Molecular FormulaC27H39N
Molecular Weight377.62 g/mol
Exact Mass377.31
IUPAC Name7,13-bis(ethenyl)-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine;2-methylbuta-1,3-diene
SMILESC=CC(=C)C.[H]/N=C1/C=C2CC(C=C)C3C(CCC4(C=C)C(C)CCC34)C2CC1
InChIInChI=1S/C22H31N.C5H8/c1-4-15-12-16-13-17(23)7-8-18(16)19-10-11-22(5-2)14(3)6-9-20(22)21(15)19;1-4-5(2)3/h4-5,13-15,18-21,23H,1-2,6-12H2,3H3;4H,1-2H2,3H3/b23-17+;
InChIKeyGABLOHRRPNNCMD-YFZNFVDXSA-N
XLogP7.54
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.62
LogP ≤ 57.54
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 7,13-bis(ethenyl)-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine;2-methylbuta-1,3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,13-bis(ethenyl)-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine;2-methylbuta-1,3-diene?
The IUPAC name of 7,13-bis(ethenyl)-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine;2-methylbuta-1,3-diene (CID 143827553) is 7,13-bis(ethenyl)-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine;2-methylbuta-1,3-diene.
What is the SMILES notation for 7,13-bis(ethenyl)-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine;2-methylbuta-1,3-diene?
The canonical SMILES for 7,13-bis(ethenyl)-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine;2-methylbuta-1,3-diene is C=CC(=C)C.[H]/N=C1/C=C2CC(C=C)C3C(CCC4(C=C)C(C)CCC34)C2CC1.
What is the InChIKey of 7,13-bis(ethenyl)-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine;2-methylbuta-1,3-diene?
The InChIKey is GABLOHRRPNNCMD-YFZNFVDXSA-N. The full InChI is InChI=1S/C22H31N.C5H8/c1-4-15-12-16-13-17(23)7-8-18(16)19-10-11-22(5-2)14(3)6-9-20(22)21(15)19;1-4-5(2)3/h4-5,13-15,18-21,23H,1-2,6-12H2,3H3;4H,1-2H2,3H3/b23-17+;.
What are the key properties of 7,13-bis(ethenyl)-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine;2-methylbuta-1,3-diene?
7,13-bis(ethenyl)-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine;2-methylbuta-1,3-diene has a molecular weight of 377.62 g/mol, XLogP of 7.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,13-bis(ethenyl)-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine;2-methylbuta-1,3-diene is sourced from PubChem (CID 143827553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).