13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine

C22H33N — CID 143827556

IUPAC13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
SMILES[H]/N=C1/C=C2CC(CC)C3C(CCC4(C=C)C(C)CCC34)C2CC1
InChIInChI=1S/C22H33N/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/h5,13-15,18-21,23H,2,4,6-12H2,1,3H3/b23-17+
InChIKeyXPFPGKDJDJBHMX-HAVVHWLPSA-N
MW311.51 g/mol
LogP6.02
Rot. Bonds2

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

13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine (PubChem CID 143827556) has the molecular formula C22H33N and a molecular weight of 311.51 g/mol. Its IUPAC name is 13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine.

Molecular Properties

Compound Name13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
PubChem CID143827556
Molecular FormulaC22H33N
Molecular Weight311.51 g/mol
Exact Mass311.26
IUPAC Name13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
SMILES[H]/N=C1/C=C2CC(CC)C3C(CCC4(C=C)C(C)CCC34)C2CC1
InChIInChI=1S/C22H33N/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/h5,13-15,18-21,23H,2,4,6-12H2,1,3H3/b23-17+
InChIKeyXPFPGKDJDJBHMX-HAVVHWLPSA-N
XLogP6.02
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 56.02
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'}

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Related Compounds

but-1-ene;13-ethenyl-17-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-3-imine
CID 143827696
but-1-ene;13,17-diethyl-7-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
CID 143827928
buta-1,3-diene;7-ethenyl-13,17-diethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
CID 143827590
buta-1,3-diene;ethane;13-ethenyl-16,17-dimethyl-6-methylidene-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine
CID 143827736
(10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate
CID 158896777
(7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70881736
ethenethiol;17-ethenyl-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-imine
CID 143827615
(10R,13S,17R)-7,13-diethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 58115342
7'-ethenyl-6'-methylspiro[cyclopropane-1,17'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-imine
CID 143827875
(7S,8R,9S,10R,13S,14S,17S)-7,13-diethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 68914388
(8R,9S,13R,14S,17S)-7-ethenyl-13,17-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 59294664
7,18-diethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one
CID 70991707

Frequently Asked Questions

What is the IUPAC name of 13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine?
The IUPAC name of 13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine (CID 143827556) is 13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine.
What is the SMILES notation for 13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine?
The canonical SMILES for 13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine is [H]/N=C1/C=C2CC(CC)C3C(CCC4(C=C)C(C)CCC34)C2CC1.
What is the InChIKey of 13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine?
The InChIKey is XPFPGKDJDJBHMX-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H33N/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/h5,13-15,18-21,23H,2,4,6-12H2,1,3H3/b23-17+.
What are the key properties of 13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine?
13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine has a molecular weight of 311.51 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine is sourced from PubChem (CID 143827556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).