(12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azoniahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl) benzoate

C29H38NO6+ — CID 5193120

IUPAC(12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azoniahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl) benzoate
SMILESCC[NH+]1CC2(C)CCC(OC)C34C5CC6CCC(O)(C5C(=O)O6)C(C(OC(=O)c5ccccc5)C23)C14
InChIInChI=1S/C29H37NO6/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16/h5-9,17-24,33H,4,10-15H2,1-3H3/p+1
InChIKeyXVVZJDDPRFFKTQ-UHFFFAOYSA-O
MW496.62 g/mol
LogP1.63
Rot. Bonds4

About (12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azoniahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl) benzoate

(12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azoniahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl) benzoate (PubChem CID 5193120) has the molecular formula C29H38NO6+ and a molecular weight of 496.62 g/mol. Its IUPAC name is (12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azoniahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl) benzoate.

Molecular Properties

Compound Name(12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azoniahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl) benzoate
PubChem CID5193120
Molecular FormulaC29H38NO6+
Molecular Weight496.62 g/mol
Exact Mass496.27
IUPAC Name(12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azoniahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl) benzoate
SMILESCC[NH+]1CC2(C)CCC(OC)C34C5CC6CCC(O)(C5C(=O)O6)C(C(OC(=O)c5ccccc5)C23)C14
InChIInChI=1S/C29H37NO6/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16/h5-9,17-24,33H,4,10-15H2,1-3H3/p+1
InChIKeyXVVZJDDPRFFKTQ-UHFFFAOYSA-O
XLogP1.63
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azoniahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl) benzoate with MolForge

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Related Compounds

(1S,2R,3S,6S,9S,10R,11R,14R,18R)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one
CID 21144755
(1S,2S,3S,6S,9S,10R,11R,14R,17S,18S,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one
CID 124837993
(2S,3R,6R,9R,10S,18S)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosane-4,19-dione
CID 5359064
(18-acetyloxy-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate
CID 163104944
[(2R,3S,9R,14R,17S,18R)-12-ethyl-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-9-yl] acetate
CID 10047583
[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] benzoate
CID 163189678
[(1R,2S,5S,6S,7S,9R)-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 163028259
[(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 139195325
[(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926193
[(1S,2R,3R,4S,5R,6S,8S,9S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate;perchloric acid
CID 52993961
[(1S,2R,3R,5R,9R,10R,11R,14S,18R)-5-hydroxy-6,17,19-trimethoxy-14-(methoxymethyl)-12-methyl-8-oxa-12-azaheptacyclo[8.7.2.12,5.01,11.03,9.07,9.014,18]icosan-4-yl] benzoate
CID 22209999
[(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate
CID 168761875

Frequently Asked Questions

What is the IUPAC name of (12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azoniahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl) benzoate?
The IUPAC name of (12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azoniahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl) benzoate (CID 5193120) is (12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azoniahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl) benzoate.
What is the SMILES notation for (12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azoniahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl) benzoate?
The canonical SMILES for (12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azoniahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl) benzoate is CC[NH+]1CC2(C)CCC(OC)C34C5CC6CCC(O)(C5C(=O)O6)C(C(OC(=O)c5ccccc5)C23)C14.
What is the InChIKey of (12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azoniahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl) benzoate?
The InChIKey is XVVZJDDPRFFKTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H37NO6/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16/h5-9,17-24,33H,4,10-15H2,1-3H3/p+1.
What are the key properties of (12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azoniahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl) benzoate?
(12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azoniahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl) benzoate has a molecular weight of 496.62 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azoniahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl) benzoate is sourced from PubChem (CID 5193120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).