(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

C29H39NO8 — CID 163104739

IUPAC(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
SMILESC=C1CC23CC4C5C6(C)CN4C4C5(CC(OC(=O)C(C)CC)C6OC(C)=O)C2C(O)C1C(OC(C)=O)C43O
InChIInChI=1S/C29H39NO8/c1-7-12(2)24(34)38-17-10-28-20-16-9-27-8-13(3)18(19(33)21(27)28)23(37-15(5)32)29(27,35)25(28)30(16)11-26(20,6)22(17)36-14(4)31/h12,16-23,25,33,35H,3,7-11H2,1-2,4-6H3
InChIKeyKMAQVOJDJROIFI-UHFFFAOYSA-N
MW529.63 g/mol
LogP1.59
Rot. Bonds5

About (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

(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 (PubChem CID 163104739) has the molecular formula C29H39NO8 and a molecular weight of 529.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163104739
Molecular FormulaC29H39NO8
Molecular Weight529.63 g/mol
Exact Mass529.27
IUPAC Name(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
SMILESC=C1CC23CC4C5C6(C)CN4C4C5(CC(OC(=O)C(C)CC)C6OC(C)=O)C2C(O)C1C(OC(C)=O)C43O
InChIInChI=1S/C29H39NO8/c1-7-12(2)24(34)38-17-10-28-20-16-9-27-8-13(3)18(19(33)21(27)28)23(37-15(5)32)29(27,35)25(28)30(16)11-26(20,6)22(17)36-14(4)31/h12,16-23,25,33,35H,3,7-11H2,1-2,4-6H3
InChIKeyKMAQVOJDJROIFI-UHFFFAOYSA-N
XLogP1.59
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
[(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
[(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,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-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate
CID 162921378
[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
[(1S,2R,3R,4S,6R,7S,9S,10S,11S,13R,15R)-2,3,6,11-tetraacetyloxy-13,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162855129
[(1S,2S,4S,5R,6S,7R,8R,9S,12R)-5-acetyloxy-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-4-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
CID 163049015
[(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate
CID 162835885
[(1S,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] (2S)-2-methylbutanoate
CID 162964877
[(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate
CID 122232898

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC23CC4C5C6(C)CN4C4C5(CC(OC(=O)C(C)CC)C6OC(C)=O)C2C(O)C1C(OC(C)=O)C43O.
What is the InChIKey of (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?
The InChIKey is KMAQVOJDJROIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO8/c1-7-12(2)24(34)38-17-10-28-20-16-9-27-8-13(3)18(19(33)21(27)28)23(37-15(5)32)29(27,35)25(28)30(16)11-26(20,6)22(17)36-14(4)31/h12,16-23,25,33,35H,3,7-11H2,1-2,4-6H3.
What are the key properties of (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?
(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 has a molecular weight of 529.63 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163104739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).