(12S,14R)-4-(2-amino-2-oxoethyl)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-olate

C19H23BrN2O4 — CID 25007383

IUPAC(12S,14R)-4-(2-amino-2-oxoethyl)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-olate
SMILESCOc1cc(Br)c2c3c1O[C@H]1C[C@@H]([O-])C=CC31CC[N+](C)(CC(N)=O)C2
InChIInChI=1S/C19H23BrN2O4/c1-22(10-16(21)24)6-5-19-4-3-11(23)7-15(19)26-18-14(25-2)8-13(20)12(9-22)17(18)19/h3-4,8,11,15H,5-7,9-10H2,1-2H3,(H2,21,24)/t11-,15-,19?,22?/m0/s1
InChIKeyIADIVJMZFKFLGU-AKJLDZQASA-N
MW423.31 g/mol
LogP0.98
Rot. Bonds3

About (12S,14R)-4-(2-amino-2-oxoethyl)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-olate

(12S,14R)-4-(2-amino-2-oxoethyl)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-olate (PubChem CID 25007383) has the molecular formula C19H23BrN2O4 and a molecular weight of 423.31 g/mol. Its IUPAC name is (12S,14R)-4-(2-amino-2-oxoethyl)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-olate.

Molecular Properties

Compound Name(12S,14R)-4-(2-amino-2-oxoethyl)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-olate
PubChem CID25007383
Molecular FormulaC19H23BrN2O4
Molecular Weight423.31 g/mol
Exact Mass422.08
IUPAC Name(12S,14R)-4-(2-amino-2-oxoethyl)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-olate
SMILESCOc1cc(Br)c2c3c1O[C@H]1C[C@@H]([O-])C=CC31CC[N+](C)(CC(N)=O)C2
InChIInChI=1S/C19H23BrN2O4/c1-22(10-16(21)24)6-5-19-4-3-11(23)7-15(19)26-18-14(25-2)8-13(20)12(9-22)17(18)19/h3-4,8,11,15H,5-7,9-10H2,1-2H3,(H2,21,24)/t11-,15-,19?,22?/m0/s1
InChIKeyIADIVJMZFKFLGU-AKJLDZQASA-N
XLogP0.98
TPSA84.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(14S)-9-methoxy-4,7-dimethyl-4-(2-methylprop-2-enyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol chloride
CID 159269090
(14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 58783313
(1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 11325617
propan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate
CID 71209874
(14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 58783242
(1R,12R,14S)-7-bromo-9-methoxy-4-[3-(4-methylpiperazin-1-yl)propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 58645946
(14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 163498939
(12R)-4-(cyclopropylmethyl)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 90899470
(14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide
CID 163355605
(1S,12S,14R)-9-methoxy-4-methyl-4-(tritritiomethyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide
CID 11339520
(1S,12S,14R)-14-hydroxy-7-iodo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-5-one
CID 11384810
(1R,5R,12R)-7-bromo-9-methoxy-14-oxo-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-5-carboxamide
CID 101222571

Frequently Asked Questions

What is the IUPAC name of (12S,14R)-4-(2-amino-2-oxoethyl)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-olate?
The IUPAC name of (12S,14R)-4-(2-amino-2-oxoethyl)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-olate (CID 25007383) is (12S,14R)-4-(2-amino-2-oxoethyl)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-olate.
What is the SMILES notation for (12S,14R)-4-(2-amino-2-oxoethyl)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-olate?
The canonical SMILES for (12S,14R)-4-(2-amino-2-oxoethyl)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-olate is COc1cc(Br)c2c3c1O[C@H]1C[C@@H]([O-])C=CC31CC[N+](C)(CC(N)=O)C2.
What is the InChIKey of (12S,14R)-4-(2-amino-2-oxoethyl)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-olate?
The InChIKey is IADIVJMZFKFLGU-AKJLDZQASA-N. The full InChI is InChI=1S/C19H23BrN2O4/c1-22(10-16(21)24)6-5-19-4-3-11(23)7-15(19)26-18-14(25-2)8-13(20)12(9-22)17(18)19/h3-4,8,11,15H,5-7,9-10H2,1-2H3,(H2,21,24)/t11-,15-,19?,22?/m0/s1.
What are the key properties of (12S,14R)-4-(2-amino-2-oxoethyl)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-olate?
(12S,14R)-4-(2-amino-2-oxoethyl)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-olate has a molecular weight of 423.31 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,14R)-4-(2-amino-2-oxoethyl)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-olate is sourced from PubChem (CID 25007383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).