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

C26H43N — CID 143827928

IUPACbut-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
SMILESC=CCC.[H]/N=C1/C=C2CC(C)C3C(CCC4(CC)C(CC)CCC34)C2CC1
InChIInChI=1S/C22H35N.C4H8/c1-4-16-6-9-20-21-14(3)12-15-13-17(23)7-8-18(15)19(21)10-11-22(16,20)5-2;1-3-4-2/h13-14,16,18-21,23H,4-12H2,1-3H3;3H,1,4H2,2H3/b23-17+;
InChIKeyZLOZETKABSPTSC-YFZNFVDXSA-N
MW369.64 g/mol
LogP7.82
Rot. Bonds3

About 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

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 (PubChem CID 143827928) has the molecular formula C26H43N and a molecular weight of 369.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebut-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
PubChem CID143827928
Molecular FormulaC26H43N
Molecular Weight369.64 g/mol
Exact Mass369.34
IUPAC Namebut-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
SMILESC=CCC.[H]/N=C1/C=C2CC(C)C3C(CCC4(CC)C(CC)CCC34)C2CC1
InChIInChI=1S/C22H35N.C4H8/c1-4-16-6-9-20-21-14(3)12-15-13-17(23)7-8-18(15)19(21)10-11-22(16,20)5-2;1-3-4-2/h13-14,16,18-21,23H,4-12H2,1-3H3;3H,1,4H2,2H3/b23-17+;
InChIKeyZLOZETKABSPTSC-YFZNFVDXSA-N
XLogP7.82
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.64
LogP ≤ 57.82
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

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
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
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
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,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70215900
(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
[(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol
CID 86759646
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)-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
[(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl undecanoate
CID 70168366
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101235228
(7S)-13-ethyl-7-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 70992296

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC.[H]/N=C1/C=C2CC(C)C3C(CCC4(CC)C(CC)CCC34)C2CC1.
What is the InChIKey of 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?
The InChIKey is ZLOZETKABSPTSC-YFZNFVDXSA-N. The full InChI is InChI=1S/C22H35N.C4H8/c1-4-16-6-9-20-21-14(3)12-15-13-17(23)7-8-18(15)19(21)10-11-22(16,20)5-2;1-3-4-2/h13-14,16,18-21,23H,4-12H2,1-3H3;3H,1,4H2,2H3/b23-17+;.
What are the key properties of 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?
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 has a molecular weight of 369.64 g/mol, XLogP of 7.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143827928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).