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

C28H43N — CID 143827736

IUPACbuta-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
SMILESC=CC=C.CC.[H]/N=C1/C=C2C(=C)CC3C(CCC4(C=C)C(C)C(C)CC34)C2CC1
InChIInChI=1S/C22H31N.C4H6.C2H6/c1-5-22-9-8-18-17-7-6-16(23)12-19(17)14(3)10-20(18)21(22)11-13(2)15(22)4;1-3-4-2;1-2/h5,12-13,15,17-18,20-21,23H,1,3,6-11H2,2,4H3;3-4H,1-2H2;1-2H3/b23-16+;;
InChIKeyZRDQEBOWESPXTA-CGSMVWNQSA-N
MW393.66 g/mol
LogP8.18
Rot. Bonds2

About 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

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 (PubChem CID 143827736) has the molecular formula C28H43N and a molecular weight of 393.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebuta-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
PubChem CID143827736
Molecular FormulaC28H43N
Molecular Weight393.66 g/mol
Exact Mass393.34
IUPAC Namebuta-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
SMILESC=CC=C.CC.[H]/N=C1/C=C2C(=C)CC3C(CCC4(C=C)C(C)C(C)CC34)C2CC1
InChIInChI=1S/C22H31N.C4H6.C2H6/c1-5-22-9-8-18-17-7-6-16(23)12-19(17)14(3)10-20(18)21(22)11-13(2)15(22)4;1-3-4-2;1-2/h5,12-13,15,17-18,20-21,23H,1,3,6-11H2,2,4H3;3-4H,1-2H2;1-2H3/b23-16+;;
InChIKeyZRDQEBOWESPXTA-CGSMVWNQSA-N
XLogP8.18
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.66
LogP ≤ 58.18
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 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 with MolForge

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Related Compounds

(10R,13S,17R)-13-ethyl-3-imino-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one
CID 58115340
7'-ethenyl-6'-methylspiro[cyclopropane-1,17'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-imine
CID 143827875
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
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
(8R,9S,10R,13S,14S)-13-methyl-6-methylidene-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 149159056
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
(10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 88984992
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
[(13S,17R)-17-acetyl-13-methyl-6-methylidene-3-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 45357920
(5S,7'S,11'R)-7'-methyl-17'-methylidenespiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 58092626
(5S,7'S,11'R)-7'-ethyl-17'-hydroxy-14'-iminospiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one
CID 89005699

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC=C.CC.[H]/N=C1/C=C2C(=C)CC3C(CCC4(C=C)C(C)C(C)CC34)C2CC1.
What is the InChIKey of 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?
The InChIKey is ZRDQEBOWESPXTA-CGSMVWNQSA-N. The full InChI is InChI=1S/C22H31N.C4H6.C2H6/c1-5-22-9-8-18-17-7-6-16(23)12-19(17)14(3)10-20(18)21(22)11-13(2)15(22)4;1-3-4-2;1-2/h5,12-13,15,17-18,20-21,23H,1,3,6-11H2,2,4H3;3-4H,1-2H2;1-2H3/b23-16+;;.
What are the key properties of 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?
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 has a molecular weight of 393.66 g/mol, XLogP of 8.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143827736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).