[(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-19-hydroxy-16-(4-methoxybenzoyl)oxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-methoxybenzoate

C36H39NO7 — CID 118727752

IUPAC[(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-19-hydroxy-16-(4-methoxybenzoyl)oxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-methoxybenzoate
SMILESC=C1[C@H]2C[C@@H]3C4N5C[C@]6(C)CCC[C@@]47[C@@H]6[C@@]5(OC(=O)c4ccc(OC)cc4)C[C@]3([C@@H]1OC(=O)c1ccc(OC)cc1)[C@H]7[C@H]2O
InChIInChI=1S/C36H39NO7/c1-19-24-16-25-28-34-15-5-14-33(2)18-37(28)36(32(33)34,44-31(40)21-8-12-23(42-4)13-9-21)17-35(25,27(34)26(24)38)29(19)43-30(39)20-6-10-22(41-3)11-7-20/h6-13,24-29,32,38H,1,5,14-18H2,2-4H3/t24-,25-,26+,27+,28?,29-,32-,33+,34+,35-,36+/m1/s1
InChIKeyZPAGRBGHKGZFIU-PMYROFFNSA-N
MW597.71 g/mol
LogP4.86
Rot. Bonds6

About [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-19-hydroxy-16-(4-methoxybenzoyl)oxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-methoxybenzoate

[(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-19-hydroxy-16-(4-methoxybenzoyl)oxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-methoxybenzoate (PubChem CID 118727752) has the molecular formula C36H39NO7 and a molecular weight of 597.71 g/mol. Its IUPAC name is [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-19-hydroxy-16-(4-methoxybenzoyl)oxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-19-hydroxy-16-(4-methoxybenzoyl)oxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-methoxybenzoate
PubChem CID118727752
Molecular FormulaC36H39NO7
Molecular Weight597.71 g/mol
Exact Mass597.27
IUPAC Name[(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-19-hydroxy-16-(4-methoxybenzoyl)oxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-methoxybenzoate
SMILESC=C1[C@H]2C[C@@H]3C4N5C[C@]6(C)CCC[C@@]47[C@@H]6[C@@]5(OC(=O)c4ccc(OC)cc4)C[C@]3([C@@H]1OC(=O)c1ccc(OC)cc1)[C@H]7[C@H]2O
InChIInChI=1S/C36H39NO7/c1-19-24-16-25-28-34-15-5-14-33(2)18-37(28)36(32(33)34,44-31(40)21-8-12-23(42-4)13-9-21)17-35(25,27(34)26(24)38)29(19)43-30(39)20-6-10-22(41-3)11-7-20/h6-13,24-29,32,38H,1,5,14-18H2,2-4H3/t24-,25-,26+,27+,28?,29-,32-,33+,34+,35-,36+/m1/s1
InChIKeyZPAGRBGHKGZFIU-PMYROFFNSA-N
XLogP4.86
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-19-hydroxy-16-(4-methoxybenzoyl)oxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-methoxybenzoate with MolForge

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Related Compounds

[(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate
CID 118727758
[(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S)-5-methyl-12-methylidene-19-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate
CID 177403275
[(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,5R,8R,9R,11S,14S,16R,17R,18S,19R)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate
CID 163096241
(1S,5S,11R,13R,14R,16S,17R,18S,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-13,19-diol
CID 10245073
[(1R,2R,4S,5R,7R,8R,9R,10R,13S,16S,17R)-7-benzoyloxy-11-ethyl-4-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-16-yl] benzoate
CID 163078985
[(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-7-benzoyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate
CID 101032507
(1S,5R,9S,10S,11S,13R,14R,15S,16S)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol
CID 138108665
[(1R,2S,5R,8R,9R,10S,11R,13R,14S,15R,16R)-7-ethyl-2,14-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] acetate
CID 163106099
CID 140598437
CID 140598437
[(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate
CID 72544261

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-19-hydroxy-16-(4-methoxybenzoyl)oxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-methoxybenzoate?
The IUPAC name of [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-19-hydroxy-16-(4-methoxybenzoyl)oxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-methoxybenzoate (CID 118727752) is [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-19-hydroxy-16-(4-methoxybenzoyl)oxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-methoxybenzoate.
What is the SMILES notation for [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-19-hydroxy-16-(4-methoxybenzoyl)oxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-methoxybenzoate?
The canonical SMILES for [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-19-hydroxy-16-(4-methoxybenzoyl)oxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-methoxybenzoate is C=C1[C@H]2C[C@@H]3C4N5C[C@]6(C)CCC[C@@]47[C@@H]6[C@@]5(OC(=O)c4ccc(OC)cc4)C[C@]3([C@@H]1OC(=O)c1ccc(OC)cc1)[C@H]7[C@H]2O.
What is the InChIKey of [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-19-hydroxy-16-(4-methoxybenzoyl)oxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-methoxybenzoate?
The InChIKey is ZPAGRBGHKGZFIU-PMYROFFNSA-N. The full InChI is InChI=1S/C36H39NO7/c1-19-24-16-25-28-34-15-5-14-33(2)18-37(28)36(32(33)34,44-31(40)21-8-12-23(42-4)13-9-21)17-35(25,27(34)26(24)38)29(19)43-30(39)20-6-10-22(41-3)11-7-20/h6-13,24-29,32,38H,1,5,14-18H2,2-4H3/t24-,25-,26+,27+,28?,29-,32-,33+,34+,35-,36+/m1/s1.
What are the key properties of [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-19-hydroxy-16-(4-methoxybenzoyl)oxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-methoxybenzoate?
[(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-19-hydroxy-16-(4-methoxybenzoyl)oxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-methoxybenzoate has a molecular weight of 597.71 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-19-hydroxy-16-(4-methoxybenzoyl)oxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-methoxybenzoate is sourced from PubChem (CID 118727752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).