5-methyl-12-methylidene-20-oxa-7-azaoctacyclo[9.6.2.13,6.01,8.05,17.07,16.09,14.014,18]icosane-10,19-diol

C20H25NO3 — CID 163103334

IUPAC5-methyl-12-methylidene-20-oxa-7-azaoctacyclo[9.6.2.13,6.01,8.05,17.07,16.09,14.014,18]icosane-10,19-diol
SMILESC=C1CC23CC4C5C6(C)CC7CC58C(C2C(O)C1C(O)C38)N4C6O7
InChIInChI=1S/C20H25NO3/c1-7-3-19-6-9-14-18(2)4-8-5-20(14)15(19)13(23)10(7)12(22)11(19)16(20)21(9)17(18)24-8/h8-17,22-23H,1,3-6H2,2H3
InChIKeyAESOLDZPRLNDJZ-UHFFFAOYSA-N
MW327.42 g/mol
LogP1.13
Rot. Bonds

About 5-methyl-12-methylidene-20-oxa-7-azaoctacyclo[9.6.2.13,6.01,8.05,17.07,16.09,14.014,18]icosane-10,19-diol

5-methyl-12-methylidene-20-oxa-7-azaoctacyclo[9.6.2.13,6.01,8.05,17.07,16.09,14.014,18]icosane-10,19-diol (PubChem CID 163103334) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 5-methyl-12-methylidene-20-oxa-7-azaoctacyclo[9.6.2.13,6.01,8.05,17.07,16.09,14.014,18]icosane-10,19-diol.

Molecular Properties

Compound Name5-methyl-12-methylidene-20-oxa-7-azaoctacyclo[9.6.2.13,6.01,8.05,17.07,16.09,14.014,18]icosane-10,19-diol
PubChem CID163103334
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name5-methyl-12-methylidene-20-oxa-7-azaoctacyclo[9.6.2.13,6.01,8.05,17.07,16.09,14.014,18]icosane-10,19-diol
SMILESC=C1CC23CC4C5C6(C)CC7CC58C(C2C(O)C1C(O)C38)N4C6O7
InChIInChI=1S/C20H25NO3/c1-7-3-19-6-9-14-18(2)4-8-5-20(14)15(19)13(23)10(7)12(22)11(19)16(20)21(9)17(18)24-8/h8-17,22-23H,1,3-6H2,2H3
InChIKeyAESOLDZPRLNDJZ-UHFFFAOYSA-N
XLogP1.13
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol
CID 163104528
(1S,5R,8R,9R,10S,11S,14S)-10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,19-dione
CID 163058393
(1R,2R,3R,4S,5R,9S,10S,13R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,3-diol
CID 14890256
[(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate
CID 163106408
[(1R,3R,5R,8S,9S,10R,11S,14R,16S,17S,18S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate
CID 124524894
(1S,2S,3R,5S,8R,9R,10R,13R,17S)-3,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one
CID 163023842
[2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate
CID 163106360
(4,10-diacetyloxy-9,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) 2-methylbutanoate
CID 163104739
(1S,2S,6R)-6-methyl-5-methylidenebicyclo[4.1.0]heptan-2-ol
CID 130992158
(1R,2R,5R,8S,10R,11S,13R)-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-10,13-diol
CID 636872
(10-acetyloxy-9,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) 2-methylpropanoate
CID 14659439
[(1S,3S,5R,11R,16S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.17,16.01,8.05,17.09,14.014,18]icosan-3-yl] acetate
CID 45105886

Frequently Asked Questions

What is the IUPAC name of 5-methyl-12-methylidene-20-oxa-7-azaoctacyclo[9.6.2.13,6.01,8.05,17.07,16.09,14.014,18]icosane-10,19-diol?
The IUPAC name of 5-methyl-12-methylidene-20-oxa-7-azaoctacyclo[9.6.2.13,6.01,8.05,17.07,16.09,14.014,18]icosane-10,19-diol (CID 163103334) is 5-methyl-12-methylidene-20-oxa-7-azaoctacyclo[9.6.2.13,6.01,8.05,17.07,16.09,14.014,18]icosane-10,19-diol.
What is the SMILES notation for 5-methyl-12-methylidene-20-oxa-7-azaoctacyclo[9.6.2.13,6.01,8.05,17.07,16.09,14.014,18]icosane-10,19-diol?
The canonical SMILES for 5-methyl-12-methylidene-20-oxa-7-azaoctacyclo[9.6.2.13,6.01,8.05,17.07,16.09,14.014,18]icosane-10,19-diol is C=C1CC23CC4C5C6(C)CC7CC58C(C2C(O)C1C(O)C38)N4C6O7.
What is the InChIKey of 5-methyl-12-methylidene-20-oxa-7-azaoctacyclo[9.6.2.13,6.01,8.05,17.07,16.09,14.014,18]icosane-10,19-diol?
The InChIKey is AESOLDZPRLNDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-7-3-19-6-9-14-18(2)4-8-5-20(14)15(19)13(23)10(7)12(22)11(19)16(20)21(9)17(18)24-8/h8-17,22-23H,1,3-6H2,2H3.
What are the key properties of 5-methyl-12-methylidene-20-oxa-7-azaoctacyclo[9.6.2.13,6.01,8.05,17.07,16.09,14.014,18]icosane-10,19-diol?
5-methyl-12-methylidene-20-oxa-7-azaoctacyclo[9.6.2.13,6.01,8.05,17.07,16.09,14.014,18]icosane-10,19-diol has a molecular weight of 327.42 g/mol, XLogP of 1.13, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-12-methylidene-20-oxa-7-azaoctacyclo[9.6.2.13,6.01,8.05,17.07,16.09,14.014,18]icosane-10,19-diol is sourced from PubChem (CID 163103334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).