(Z)-2-[(2R,4S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]-4-hydroxy-4-oxobut-2-enoate

C21H18ClNO5 — CID 173070406

IUPAC(Z)-2-[(2R,4S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]-4-hydroxy-4-oxobut-2-enoate
SMILESC[N@@+]1(/C(=C\C(=O)O)C(=O)[O-])C[C@@H]2c3cc(Cl)ccc3Oc3ccccc3[C@@H]2C1
InChIInChI=1S/C21H18ClNO5/c1-23(17(21(26)27)9-20(24)25)10-15-13-4-2-3-5-18(13)28-19-7-6-12(22)8-14(19)16(15)11-23/h2-9,15-16H,10-11H2,1H3,(H-,24,25,26,27)/b17-9-/t15-,16+,23-/m0/s1
InChIKeyOESQEVRTGAPGGS-XKUNKSCJSA-N
MW399.83 g/mol
LogP2.49
Rot. Bonds3

About (Z)-2-[(2R,4S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]-4-hydroxy-4-oxobut-2-enoate

(Z)-2-[(2R,4S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]-4-hydroxy-4-oxobut-2-enoate (PubChem CID 173070406) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is (Z)-2-[(2R,4S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name(Z)-2-[(2R,4S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]-4-hydroxy-4-oxobut-2-enoate
PubChem CID173070406
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name(Z)-2-[(2R,4S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]-4-hydroxy-4-oxobut-2-enoate
SMILESC[N@@+]1(/C(=C\C(=O)O)C(=O)[O-])C[C@@H]2c3cc(Cl)ccc3Oc3ccccc3[C@@H]2C1
InChIInChI=1S/C21H18ClNO5/c1-23(17(21(26)27)9-20(24)25)10-15-13-4-2-3-5-18(13)28-19-7-6-12(22)8-14(19)16(15)11-23/h2-9,15-16H,10-11H2,1H3,(H-,24,25,26,27)/b17-9-/t15-,16+,23-/m0/s1
InChIKeyOESQEVRTGAPGGS-XKUNKSCJSA-N
XLogP2.49
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (Z)-2-[(2R,4S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]-4-hydroxy-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol
CID 58356879
1-(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)ethyl N-ethyl-N-methylcarbamate
CID 58338650
(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl pentan-3-yl carbonate
CID 53261279
(2S,6S)-9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
CID 44568616
(Z)-4-hydroxy-2-[(2S,4S,6S)-2-hydroxy-4,15-dimethyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]-4-oxobut-2-enoate
CID 173353880
(2R,6S)-9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride
CID 131700489
(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl 4-tert-butylcyclohexane-1-carboxylate iodide
CID 53261270
(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl N-hexylcarbamate iodide
CID 53261282
[(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methyl 2,2-dimethyltetradecanoate
CID 53261268
[(2R,6R)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methyl 2,2-dimethyltetradecanoate
CID 53261424
9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 78077098
(2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride
CID 163335309

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(2R,4S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of (Z)-2-[(2R,4S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]-4-hydroxy-4-oxobut-2-enoate (CID 173070406) is (Z)-2-[(2R,4S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for (Z)-2-[(2R,4S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for (Z)-2-[(2R,4S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]-4-hydroxy-4-oxobut-2-enoate is C[N@@+]1(/C(=C\C(=O)O)C(=O)[O-])C[C@@H]2c3cc(Cl)ccc3Oc3ccccc3[C@@H]2C1.
What is the InChIKey of (Z)-2-[(2R,4S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is OESQEVRTGAPGGS-XKUNKSCJSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-23(17(21(26)27)9-20(24)25)10-15-13-4-2-3-5-18(13)28-19-7-6-12(22)8-14(19)16(15)11-23/h2-9,15-16H,10-11H2,1H3,(H-,24,25,26,27)/b17-9-/t15-,16+,23-/m0/s1.
What are the key properties of (Z)-2-[(2R,4S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]-4-hydroxy-4-oxobut-2-enoate?
(Z)-2-[(2R,4S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 399.83 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(2R,4S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 173070406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).