(1R,11S,12R,14S,17S)-12-[(1R)-1-hydroxyethyl]-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-carboxylic acid chloride

C21H27ClN2O4 — CID 15939811

IUPAC(1R,11S,12R,14S,17S)-12-[(1R)-1-hydroxyethyl]-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-carboxylic acid chloride
SMILESCOc1cccc2c1NC1=C(C(=O)O)[C@H]3C[C@H]4[C@]12CC[N@@+]4(C)C[C@@H]3[C@@H](C)O.[Cl-]
InChIInChI=1S/C21H26N2O4.ClH/c1-11(24)13-10-23(2)8-7-21-14-5-4-6-15(27-3)18(14)22-19(21)17(20(25)26)12(13)9-16(21)23;/h4-6,11-13,16,22,24H,7-10H2,1-3H3;1H/t11-,12+,13-,16+,21-,23+;/m1./s1
InChIKeyQQYRWBZJHPSHJZ-ZLNPLCLGSA-N
MW406.91 g/mol
LogP-1.05
Rot. Bonds3

About (1R,11S,12R,14S,17S)-12-[(1R)-1-hydroxyethyl]-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-carboxylic acid chloride

(1R,11S,12R,14S,17S)-12-[(1R)-1-hydroxyethyl]-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-carboxylic acid chloride (PubChem CID 15939811) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is (1R,11S,12R,14S,17S)-12-[(1R)-1-hydroxyethyl]-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-carboxylic acid chloride.

Molecular Properties

Compound Name(1R,11S,12R,14S,17S)-12-[(1R)-1-hydroxyethyl]-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-carboxylic acid chloride
PubChem CID15939811
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name(1R,11S,12R,14S,17S)-12-[(1R)-1-hydroxyethyl]-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-carboxylic acid chloride
SMILESCOc1cccc2c1NC1=C(C(=O)O)[C@H]3C[C@H]4[C@]12CC[N@@+]4(C)C[C@@H]3[C@@H](C)O.[Cl-]
InChIInChI=1S/C21H26N2O4.ClH/c1-11(24)13-10-23(2)8-7-21-14-5-4-6-15(27-3)18(14)22-19(21)17(20(25)26)12(13)9-16(21)23;/h4-6,11-13,16,22,24H,7-10H2,1-3H3;1H/t11-,12+,13-,16+,21-,23+;/m1./s1
InChIKeyQQYRWBZJHPSHJZ-ZLNPLCLGSA-N
XLogP-1.05
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,11S,12R,14S,17S)-12-[(1R)-1-hydroxyethyl]-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-carboxylic acid chloride with MolForge

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Related Compounds

(1R,11S,12R,14S,17S)-12-[(1R)-1-hydroxyethyl]-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-carboxylic acid
CID 15939812
(1R,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 18397907
(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
methyl (1R,11R,17S,18S)-18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
CID 162900075
methyl (1R,11S,12E,17S)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 167996038
(1R,11S,17S)-12-ethylidene-6-hydroxy-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide
CID 71966242
(1S)-1-[(1S,2R)-2-(2,3-dimethoxyphenyl)cyclopropyl]ethanol
CID 124552585
(1R,11R,12R,17S)-12-hydroxy-12-[(1S)-1-hydroxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid
CID 102192780
7-methoxy-3-methyl-3-propan-2-yl-1,2-dihydroindole
CID 106701883
1-hydroxy-4-methoxy-2,3-dihydroindene-1-carboxylic acid
CID 18518702
(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
1-(2-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117344782

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12R,14S,17S)-12-[(1R)-1-hydroxyethyl]-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-carboxylic acid chloride?
The IUPAC name of (1R,11S,12R,14S,17S)-12-[(1R)-1-hydroxyethyl]-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-carboxylic acid chloride (CID 15939811) is (1R,11S,12R,14S,17S)-12-[(1R)-1-hydroxyethyl]-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-carboxylic acid chloride.
What is the SMILES notation for (1R,11S,12R,14S,17S)-12-[(1R)-1-hydroxyethyl]-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-carboxylic acid chloride?
The canonical SMILES for (1R,11S,12R,14S,17S)-12-[(1R)-1-hydroxyethyl]-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-carboxylic acid chloride is COc1cccc2c1NC1=C(C(=O)O)[C@H]3C[C@H]4[C@]12CC[N@@+]4(C)C[C@@H]3[C@@H](C)O.[Cl-].
What is the InChIKey of (1R,11S,12R,14S,17S)-12-[(1R)-1-hydroxyethyl]-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-carboxylic acid chloride?
The InChIKey is QQYRWBZJHPSHJZ-ZLNPLCLGSA-N. The full InChI is InChI=1S/C21H26N2O4.ClH/c1-11(24)13-10-23(2)8-7-21-14-5-4-6-15(27-3)18(14)22-19(21)17(20(25)26)12(13)9-16(21)23;/h4-6,11-13,16,22,24H,7-10H2,1-3H3;1H/t11-,12+,13-,16+,21-,23+;/m1./s1.
What are the key properties of (1R,11S,12R,14S,17S)-12-[(1R)-1-hydroxyethyl]-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-carboxylic acid chloride?
(1R,11S,12R,14S,17S)-12-[(1R)-1-hydroxyethyl]-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-carboxylic acid chloride has a molecular weight of 406.91 g/mol, XLogP of -1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,12R,14S,17S)-12-[(1R)-1-hydroxyethyl]-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-carboxylic acid chloride is sourced from PubChem (CID 15939811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).