(1R,11S,12E,14S,17S)-14-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde

C29H31N2O5+ — CID 125429201

IUPAC(1R,11S,12E,14S,17S)-14-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde
SMILESC/C=C1/C[N@+]2(CC(=O)c3ccc(OC)c(OC)c3)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)Nc1c(O)cccc14
InChIInChI=1S/C29H30N2O5/c1-4-17-14-31(15-23(34)18-8-9-24(35-2)25(12-18)36-3)11-10-29-21-6-5-7-22(33)27(21)30-28(29)20(16-32)19(17)13-26(29)31/h4-9,12,16,19,26H,10-11,13-15H2,1-3H3,(H-,30,32,33)/p+1/b17-4-/t19-,26-,29+,31-/m0/s1
InChIKeyOGJVDDKSNFNIPQ-VWJITSHSSA-O
MW487.58 g/mol
LogP3.98
Rot. Bonds6

About (1R,11S,12E,14S,17S)-14-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde

(1R,11S,12E,14S,17S)-14-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde (PubChem CID 125429201) has the molecular formula C29H31N2O5+ and a molecular weight of 487.58 g/mol. Its IUPAC name is (1R,11S,12E,14S,17S)-14-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde.

Molecular Properties

Compound Name(1R,11S,12E,14S,17S)-14-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde
PubChem CID125429201
Molecular FormulaC29H31N2O5+
Molecular Weight487.58 g/mol
Exact Mass487.22
IUPAC Name(1R,11S,12E,14S,17S)-14-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde
SMILESC/C=C1/C[N@+]2(CC(=O)c3ccc(OC)c(OC)c3)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)Nc1c(O)cccc14
InChIInChI=1S/C29H30N2O5/c1-4-17-14-31(15-23(34)18-8-9-24(35-2)25(12-18)36-3)11-10-29-21-6-5-7-22(33)27(21)30-28(29)20(16-32)19(17)13-26(29)31/h4-9,12,16,19,26H,10-11,13-15H2,1-3H3,(H-,30,32,33)/p+1/b17-4-/t19-,26-,29+,31-/m0/s1
InChIKeyOGJVDDKSNFNIPQ-VWJITSHSSA-O
XLogP3.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1R,11S,12E,14S,17S)-14-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde with MolForge

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Related Compounds

(1S,11S,12Z,17S)-12-ethylidene-6-methoxy-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde
CID 7001883
(1S,11S,12Z,14S,17R)-14-ethyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde
CID 124919139
(1S,11R,12Z,17R)-14-butyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde
CID 11862213
14-butyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde iodide
CID 44656002
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone
CID 116588327
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate
CID 16520238
methyl (1R,9S,10S,12S,16S,17R,18S)-18-(3,4-dimethoxybenzoyl)oxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 162956355
1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione
CID 55204524
[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride
CID 16740542
1-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105094334
1-(3,4-dimethoxyphenyl)-3-piperidin-4-yloxypropan-1-one
CID 116572273

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12E,14S,17S)-14-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde?
The IUPAC name of (1R,11S,12E,14S,17S)-14-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde (CID 125429201) is (1R,11S,12E,14S,17S)-14-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde.
What is the SMILES notation for (1R,11S,12E,14S,17S)-14-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde?
The canonical SMILES for (1R,11S,12E,14S,17S)-14-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde is C/C=C1/C[N@+]2(CC(=O)c3ccc(OC)c(OC)c3)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)Nc1c(O)cccc14.
What is the InChIKey of (1R,11S,12E,14S,17S)-14-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde?
The InChIKey is OGJVDDKSNFNIPQ-VWJITSHSSA-O. The full InChI is InChI=1S/C29H30N2O5/c1-4-17-14-31(15-23(34)18-8-9-24(35-2)25(12-18)36-3)11-10-29-21-6-5-7-22(33)27(21)30-28(29)20(16-32)19(17)13-26(29)31/h4-9,12,16,19,26H,10-11,13-15H2,1-3H3,(H-,30,32,33)/p+1/b17-4-/t19-,26-,29+,31-/m0/s1.
What are the key properties of (1R,11S,12E,14S,17S)-14-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde?
(1R,11S,12E,14S,17S)-14-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde has a molecular weight of 487.58 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,12E,14S,17S)-14-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde is sourced from PubChem (CID 125429201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).