(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

C26H35NO6 — CID 14659439

IUPAC(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
SMILESC=C1CC23CC4C5C6(C)CC(OC(=O)C(C)C)CC57C2C(O)C1C(OC(C)=O)C3(O)C7N4C6
InChIInChI=1S/C26H35NO6/c1-11(2)21(30)33-14-7-23(5)10-27-15-9-24-6-12(3)16-17(29)19(24)25(8-14,18(15)23)22(27)26(24,31)20(16)32-13(4)28/h11,14-20,22,29,31H,3,6-10H2,1-2,4-5H3
InChIKeyOMIRUNLROKSDCZ-UHFFFAOYSA-N
MW457.57 g/mol
LogP1.66
Rot. Bonds3

About (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

(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 (PubChem CID 14659439) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID14659439
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name(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
SMILESC=C1CC23CC4C5C6(C)CC(OC(=O)C(C)C)CC57C2C(O)C1C(OC(C)=O)C3(O)C7N4C6
InChIInChI=1S/C26H35NO6/c1-11(2)21(30)33-14-7-23(5)10-27-15-9-24-6-12(3)16-17(29)19(24)25(8-14,18(15)23)22(27)26(24,31)20(16)32-13(4)28/h11,14-20,22,29,31H,3,6-10H2,1-2,4-5H3
InChIKeyOMIRUNLROKSDCZ-UHFFFAOYSA-N
XLogP1.66
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[(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
(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,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
[(1S,3S,8S,9R,10R,11R,14R,16S,17R,18S,19R)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azoniaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate
CID 11947323
(3,3-dimethylcyclobutyl) 2-methylpropanoate
CID 130735356
[(1R,3R,4S,5S,8S,9R,11R,14R,16S,17R,18R,19R)-4-acetyloxy-9,10,18,19-tetrahydroxy-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 102066388
[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
[(1R,5S,8R,9S,10S,11S,14S,16S,17R,18S)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-18-yl] acetate
CID 162870739
[(3S,5R,11R,13S,16R,17R,18S,19S)-13,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate
CID 135886591
[(1S,3S,5R,8R,9S,11R,13R,14R,16S,17R,18S,19S)-13,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate
CID 162910631
[(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
(3,3-dimethylcyclobutyl) (2S)-2-aminopropanoate
CID 134534910

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC23CC4C5C6(C)CC(OC(=O)C(C)C)CC57C2C(O)C1C(OC(C)=O)C3(O)C7N4C6.
What is the InChIKey of (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?
The InChIKey is OMIRUNLROKSDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO6/c1-11(2)21(30)33-14-7-23(5)10-27-15-9-24-6-12(3)16-17(29)19(24)25(8-14,18(15)23)22(27)26(24,31)20(16)32-13(4)28/h11,14-20,22,29,31H,3,6-10H2,1-2,4-5H3.
What are the key properties of (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?
(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 has a molecular weight of 457.57 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 14659439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).