[(1R,5R,8R,9S,11R,13R,14R,17R,18S,19S)-19-hydroxy-5,7-dimethyl-12-methylidene-16-oxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate

C30H37NO6 — CID 101028059

IUPAC[(1R,5R,8R,9S,11R,13R,14R,17R,18S,19S)-19-hydroxy-5,7-dimethyl-12-methylidene-16-oxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate
SMILESC=C1[C@H]2C[C@@H]3[C@H]4N(C)C[C@]5(C)CCC[C@]46[C@H]([C@H]2O)[C@]3(CC(=O)[C@H]56)[C@@H]1OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H37NO6/c1-15-17-12-18-25-29-10-6-9-28(2,14-31(25)3)23(29)19(32)13-30(18,24(29)22(17)33)26(15)37-27(34)16-7-8-20(35-4)21(11-16)36-5/h7-8,11,17-18,22-26,33H,1,6,9-10,12-14H2,2-5H3/t17-,18-,22+,23-,24+,25-,26-,28+,29+,30-/m1/s1
InChIKeyLPMFHFNQVYSASY-DRLAKMKISA-N
MW507.63 g/mol
LogP3.49
Rot. Bonds4

About [(1R,5R,8R,9S,11R,13R,14R,17R,18S,19S)-19-hydroxy-5,7-dimethyl-12-methylidene-16-oxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate

[(1R,5R,8R,9S,11R,13R,14R,17R,18S,19S)-19-hydroxy-5,7-dimethyl-12-methylidene-16-oxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate (PubChem CID 101028059) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is [(1R,5R,8R,9S,11R,13R,14R,17R,18S,19S)-19-hydroxy-5,7-dimethyl-12-methylidene-16-oxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(1R,5R,8R,9S,11R,13R,14R,17R,18S,19S)-19-hydroxy-5,7-dimethyl-12-methylidene-16-oxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate
PubChem CID101028059
Molecular FormulaC30H37NO6
Molecular Weight507.63 g/mol
Exact Mass507.26
IUPAC Name[(1R,5R,8R,9S,11R,13R,14R,17R,18S,19S)-19-hydroxy-5,7-dimethyl-12-methylidene-16-oxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate
SMILESC=C1[C@H]2C[C@@H]3[C@H]4N(C)C[C@]5(C)CCC[C@]46[C@H]([C@H]2O)[C@]3(CC(=O)[C@H]56)[C@@H]1OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H37NO6/c1-15-17-12-18-25-29-10-6-9-28(2,14-31(25)3)23(29)19(32)13-30(18,24(29)22(17)33)26(15)37-27(34)16-7-8-20(35-4)21(11-16)36-5/h7-8,11,17-18,22-26,33H,1,6,9-10,12-14H2,2-5H3/t17-,18-,22+,23-,24+,25-,26-,28+,29+,30-/m1/s1
InChIKeyLPMFHFNQVYSASY-DRLAKMKISA-N
XLogP3.49
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,5R,8R,9S,11R,13R,14R,17R,18S,19S)-19-hydroxy-5,7-dimethyl-12-methylidene-16-oxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate with MolForge

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Related Compounds

[(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
[(1S,5R,8R,9R,10R,11R,12R,13S,15R,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate
CID 162998019
[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
CID 154722896
(1-methylpiperidin-4-yl) 3,4-dimethoxybenzoate;hydrochloride
CID 2948697
[(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate
CID 905590
(1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate
CID 5114137
(3,4-dimethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone
CID 107176305
(1R,2R,6S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.1.02,6]decan-9-one
CID 171567587
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride
CID 170900899
(3,4-dimethoxyphenyl)-[1-(methylaminomethyl)cyclobutyl]methanone
CID 116921712
(1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 172869867
(3,4-dimethoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928969

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,8R,9S,11R,13R,14R,17R,18S,19S)-19-hydroxy-5,7-dimethyl-12-methylidene-16-oxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [(1R,5R,8R,9S,11R,13R,14R,17R,18S,19S)-19-hydroxy-5,7-dimethyl-12-methylidene-16-oxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate (CID 101028059) is [(1R,5R,8R,9S,11R,13R,14R,17R,18S,19S)-19-hydroxy-5,7-dimethyl-12-methylidene-16-oxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(1R,5R,8R,9S,11R,13R,14R,17R,18S,19S)-19-hydroxy-5,7-dimethyl-12-methylidene-16-oxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [(1R,5R,8R,9S,11R,13R,14R,17R,18S,19S)-19-hydroxy-5,7-dimethyl-12-methylidene-16-oxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate is C=C1[C@H]2C[C@@H]3[C@H]4N(C)C[C@]5(C)CCC[C@]46[C@H]([C@H]2O)[C@]3(CC(=O)[C@H]56)[C@@H]1OC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of [(1R,5R,8R,9S,11R,13R,14R,17R,18S,19S)-19-hydroxy-5,7-dimethyl-12-methylidene-16-oxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate?
The InChIKey is LPMFHFNQVYSASY-DRLAKMKISA-N. The full InChI is InChI=1S/C30H37NO6/c1-15-17-12-18-25-29-10-6-9-28(2,14-31(25)3)23(29)19(32)13-30(18,24(29)22(17)33)26(15)37-27(34)16-7-8-20(35-4)21(11-16)36-5/h7-8,11,17-18,22-26,33H,1,6,9-10,12-14H2,2-5H3/t17-,18-,22+,23-,24+,25-,26-,28+,29+,30-/m1/s1.
What are the key properties of [(1R,5R,8R,9S,11R,13R,14R,17R,18S,19S)-19-hydroxy-5,7-dimethyl-12-methylidene-16-oxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate?
[(1R,5R,8R,9S,11R,13R,14R,17R,18S,19S)-19-hydroxy-5,7-dimethyl-12-methylidene-16-oxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate has a molecular weight of 507.63 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,8R,9S,11R,13R,14R,17R,18S,19S)-19-hydroxy-5,7-dimethyl-12-methylidene-16-oxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 101028059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).