1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine

C22H33N — CID 168883605

IUPAC1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine
SMILES[H]/N=C(\C)C1CCC2C3CCC4=CC(=C)CCC4(C)C3CCC12C
InChIInChI=1S/C22H33N/c1-14-9-11-21(3)16(13-14)5-6-17-19-8-7-18(15(2)23)22(19,4)12-10-20(17)21/h13,17-20,23H,1,5-12H2,2-4H3/b23-15+
InChIKeyAZLQHVFFZBHYFI-HZHRSRAPSA-N
MW311.51 g/mol
LogP6.16
Rot. Bonds1

About 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine

1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine (PubChem CID 168883605) has the molecular formula C22H33N and a molecular weight of 311.51 g/mol. Its IUPAC name is 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine.

Molecular Properties

Compound Name1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine
PubChem CID168883605
Molecular FormulaC22H33N
Molecular Weight311.51 g/mol
Exact Mass311.26
IUPAC Name1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine
SMILES[H]/N=C(\C)C1CCC2C3CCC4=CC(=C)CCC4(C)C3CCC12C
InChIInChI=1S/C22H33N/c1-14-9-11-21(3)16(13-14)5-6-17-19-8-7-18(15(2)23)22(19,4)12-10-20(17)21/h13,17-20,23H,1,5-12H2,2-4H3/b23-15+
InChIKeyAZLQHVFFZBHYFI-HZHRSRAPSA-N
XLogP6.16
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen
CID 176925479
[(E)-1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino] formate
CID 168883828
1-(3-imino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 77431575
(10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 162357955
1-(10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine;ethane;2-methylprop-1-ene;propan-1-amine
CID 168883252
(8S,9S,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 126756192
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine
CID 168883920

Frequently Asked Questions

What is the IUPAC name of 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine?
The IUPAC name of 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine (CID 168883605) is 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine.
What is the SMILES notation for 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine?
The canonical SMILES for 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine is [H]/N=C(\C)C1CCC2C3CCC4=CC(=C)CCC4(C)C3CCC12C.
What is the InChIKey of 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine?
The InChIKey is AZLQHVFFZBHYFI-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H33N/c1-14-9-11-21(3)16(13-14)5-6-17-19-8-7-18(15(2)23)22(19,4)12-10-20(17)21/h13,17-20,23H,1,5-12H2,2-4H3/b23-15+.
What are the key properties of 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine?
1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine has a molecular weight of 311.51 g/mol, XLogP of 6.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine is sourced from PubChem (CID 168883605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).