12-ethyl-7,17-dihydroxy-14-methyl-6-methylidene-12-oxido-12-azoniahexacyclo[8.7.2.15,8.01,11.02,8.014,18]icosan-4-one

C23H33NO4 — CID 3884662

IUPAC12-ethyl-7,17-dihydroxy-14-methyl-6-methylidene-12-oxido-12-azoniahexacyclo[8.7.2.15,8.01,11.02,8.014,18]icosan-4-one
SMILESC=C1C2CC3(CC4CC5C6(C)CCC(O)C5(C3CC2=O)C4[N+]([O-])(CC)C6)C1O
InChIInChI=1S/C23H33NO4/c1-4-24(28)11-21(3)6-5-18(26)23-16(21)7-13(19(23)24)9-22-10-14(12(2)20(22)27)15(25)8-17(22)23/h13-14,16-20,26-27H,2,4-11H2,1,3H3
InChIKeyWIHJXSMIOMLZJA-UHFFFAOYSA-N
MW387.52 g/mol
LogP2.40
Rot. Bonds1

About 12-ethyl-7,17-dihydroxy-14-methyl-6-methylidene-12-oxido-12-azoniahexacyclo[8.7.2.15,8.01,11.02,8.014,18]icosan-4-one

12-ethyl-7,17-dihydroxy-14-methyl-6-methylidene-12-oxido-12-azoniahexacyclo[8.7.2.15,8.01,11.02,8.014,18]icosan-4-one (PubChem CID 3884662) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is 12-ethyl-7,17-dihydroxy-14-methyl-6-methylidene-12-oxido-12-azoniahexacyclo[8.7.2.15,8.01,11.02,8.014,18]icosan-4-one.

Molecular Properties

Compound Name12-ethyl-7,17-dihydroxy-14-methyl-6-methylidene-12-oxido-12-azoniahexacyclo[8.7.2.15,8.01,11.02,8.014,18]icosan-4-one
PubChem CID3884662
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name12-ethyl-7,17-dihydroxy-14-methyl-6-methylidene-12-oxido-12-azoniahexacyclo[8.7.2.15,8.01,11.02,8.014,18]icosan-4-one
SMILESC=C1C2CC3(CC4CC5C6(C)CCC(O)C5(C3CC2=O)C4[N+]([O-])(CC)C6)C1O
InChIInChI=1S/C23H33NO4/c1-4-24(28)11-21(3)6-5-18(26)23-16(21)7-13(19(23)24)9-22-10-14(12(2)20(22)27)15(25)8-17(22)23/h13-14,16-20,26-27H,2,4-11H2,1,3H3
InChIKeyWIHJXSMIOMLZJA-UHFFFAOYSA-N
XLogP2.40
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 12-ethyl-7,17-dihydroxy-14-methyl-6-methylidene-12-oxido-12-azoniahexacyclo[8.7.2.15,8.01,11.02,8.014,18]icosan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,5R,7R,8R,9R,10S,11R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-oxido-11-azoniahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 124867991
(1R,2R,5R,7R,8R,9R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-oxido-11-azoniahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 44891369
(1R,2R,7R,9R,10R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-oxido-11-azoniahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 100930479
(5R,7R,8R,9S,10S,13R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 21152731
(1R,2S,5R,7R,8S,9R,10S,13R,16R,17S)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 124868254
(1R,2S,5S,7R,8S,9R,10R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 162847154
(2R,5R,7R,8R,9S,10S,13R,16S)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 171363559
(2R,5R,7R,8R,9S,13R,16S)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 122173213
(9R,13R,17R)-11-ethyl-7-hydroxy-16-methoxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 155930174
(1R,2R,4S,5R,8S,10S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one
CID 126422550
(5R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one
CID 5321389
[(1R,2S,5R,7R,8S,9R,10S,13R,16S,17R)-7-acetyloxy-11-ethyl-13-methyl-6-methylidene-4-oxo-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-16-yl] acetate
CID 98483065

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-7,17-dihydroxy-14-methyl-6-methylidene-12-oxido-12-azoniahexacyclo[8.7.2.15,8.01,11.02,8.014,18]icosan-4-one?
The IUPAC name of 12-ethyl-7,17-dihydroxy-14-methyl-6-methylidene-12-oxido-12-azoniahexacyclo[8.7.2.15,8.01,11.02,8.014,18]icosan-4-one (CID 3884662) is 12-ethyl-7,17-dihydroxy-14-methyl-6-methylidene-12-oxido-12-azoniahexacyclo[8.7.2.15,8.01,11.02,8.014,18]icosan-4-one.
What is the SMILES notation for 12-ethyl-7,17-dihydroxy-14-methyl-6-methylidene-12-oxido-12-azoniahexacyclo[8.7.2.15,8.01,11.02,8.014,18]icosan-4-one?
The canonical SMILES for 12-ethyl-7,17-dihydroxy-14-methyl-6-methylidene-12-oxido-12-azoniahexacyclo[8.7.2.15,8.01,11.02,8.014,18]icosan-4-one is C=C1C2CC3(CC4CC5C6(C)CCC(O)C5(C3CC2=O)C4[N+]([O-])(CC)C6)C1O.
What is the InChIKey of 12-ethyl-7,17-dihydroxy-14-methyl-6-methylidene-12-oxido-12-azoniahexacyclo[8.7.2.15,8.01,11.02,8.014,18]icosan-4-one?
The InChIKey is WIHJXSMIOMLZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4/c1-4-24(28)11-21(3)6-5-18(26)23-16(21)7-13(19(23)24)9-22-10-14(12(2)20(22)27)15(25)8-17(22)23/h13-14,16-20,26-27H,2,4-11H2,1,3H3.
What are the key properties of 12-ethyl-7,17-dihydroxy-14-methyl-6-methylidene-12-oxido-12-azoniahexacyclo[8.7.2.15,8.01,11.02,8.014,18]icosan-4-one?
12-ethyl-7,17-dihydroxy-14-methyl-6-methylidene-12-oxido-12-azoniahexacyclo[8.7.2.15,8.01,11.02,8.014,18]icosan-4-one has a molecular weight of 387.52 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-7,17-dihydroxy-14-methyl-6-methylidene-12-oxido-12-azoniahexacyclo[8.7.2.15,8.01,11.02,8.014,18]icosan-4-one is sourced from PubChem (CID 3884662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).