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

C26H39N — CID 143827696

IUPACbut-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
SMILESC=CCC.[H]/N=C1/C=C2C(CC1)C1CCC3(C=C)C(C)CCC3C1CC21CC1
InChIInChI=1S/C22H31N.C4H8/c1-3-22-9-8-16-17-6-5-15(23)12-20(17)21(10-11-21)13-18(16)19(22)7-4-14(22)2;1-3-4-2/h3,12,14,16-19,23H,1,4-11,13H2,2H3;3H,1,4H2,2H3/b23-15+;
InChIKeyJCQBKNYUWXNVEX-BUGNPGDCSA-N
MW365.61 g/mol
LogP7.35
Rot. Bonds2

About 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

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 (PubChem CID 143827696) has the molecular formula C26H39N and a molecular weight of 365.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebut-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
PubChem CID143827696
Molecular FormulaC26H39N
Molecular Weight365.61 g/mol
Exact Mass365.31
IUPAC Namebut-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
SMILESC=CCC.[H]/N=C1/C=C2C(CC1)C1CCC3(C=C)C(C)CCC3C1CC21CC1
InChIInChI=1S/C22H31N.C4H8/c1-3-22-9-8-16-17-6-5-15(23)12-20(17)21(10-11-21)13-18(16)19(22)7-4-14(22)2;1-3-4-2/h3,12,14,16-19,23H,1,4-11,13H2,2H3;3H,1,4H2,2H3/b23-15+;
InChIKeyJCQBKNYUWXNVEX-BUGNPGDCSA-N
XLogP7.35
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.61
LogP ≤ 57.35
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'}

Analyze 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 with MolForge

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Related Compounds

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
CID 58115322
CID 58115322
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;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
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
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-methyl-3-oxospiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-carbonitrile
CID 90714263
3-[(3E)-3-hydroxyimino-13-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-yl]propanal
CID 89166333
(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
CID 159089239
CID 159089239
CID 143827916
CID 143827916

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC.[H]/N=C1/C=C2C(CC1)C1CCC3(C=C)C(C)CCC3C1CC21CC1.
What is the InChIKey of 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?
The InChIKey is JCQBKNYUWXNVEX-BUGNPGDCSA-N. The full InChI is InChI=1S/C22H31N.C4H8/c1-3-22-9-8-16-17-6-5-15(23)12-20(17)21(10-11-21)13-18(16)19(22)7-4-14(22)2;1-3-4-2/h3,12,14,16-19,23H,1,4-11,13H2,2H3;3H,1,4H2,2H3/b23-15+;.
What are the key properties of 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?
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 has a molecular weight of 365.61 g/mol, XLogP of 7.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143827696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).