6-bromo-3,4,12-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one

C17H18BrNO4 — CID 71495911

IUPAC6-bromo-3,4,12-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
SMILESCN1CCC23CC(=O)C(O)=CC2C1Cc1c(Br)cc(O)c(O)c13
InChIInChI=1S/C17H18BrNO4/c1-19-3-2-17-7-14(22)12(20)5-9(17)11(19)4-8-10(18)6-13(21)16(23)15(8)17/h5-6,9,11,20-21,23H,2-4,7H2,1H3
InChIKeySTBMVEJURBZPQO-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.39
Rot. Bonds

About 6-bromo-3,4,12-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one

6-bromo-3,4,12-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one (PubChem CID 71495911) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is 6-bromo-3,4,12-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one.

Molecular Properties

Compound Name6-bromo-3,4,12-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
PubChem CID71495911
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Name6-bromo-3,4,12-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
SMILESCN1CCC23CC(=O)C(O)=CC2C1Cc1c(Br)cc(O)c(O)c13
InChIInChI=1S/C17H18BrNO4/c1-19-3-2-17-7-14(22)12(20)5-9(17)11(19)4-8-10(18)6-13(21)16(23)15(8)17/h5-6,9,11,20-21,23H,2-4,7H2,1H3
InChIKeySTBMVEJURBZPQO-UHFFFAOYSA-N
XLogP2.39
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(1R,9S,10R)-3-hydroxy-6-[(1R,9S,10R)-3-hydroxy-5,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-5,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 162897173
(1S,9R,10S)-3-hydroxy-6-[(1S,9R,10S,12S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 25150789
(4R,4aR,7aR,12bS)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10456067
(1R,9S,10S,13S)-6-iodo-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraene-3,13-diol
CID 71583128
(1R,9S)-6-bromo-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
CID 53241849
[(1R)-3-hydroxy-6,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate
CID 138546442
methyl (4R,5R)-3-(4-chlorophenyl)-5-[(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 71652689
methyl (4R,5R)-5-[(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 71652535
methyl (4R,5R)-5-[(1R,9S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 52939421
methyl (4S,5S)-5-[(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 71717077
4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol;3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 157390886
3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 75240458

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,4,12-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one?
The IUPAC name of 6-bromo-3,4,12-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one (CID 71495911) is 6-bromo-3,4,12-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one.
What is the SMILES notation for 6-bromo-3,4,12-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one?
The canonical SMILES for 6-bromo-3,4,12-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one is CN1CCC23CC(=O)C(O)=CC2C1Cc1c(Br)cc(O)c(O)c13.
What is the InChIKey of 6-bromo-3,4,12-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one?
The InChIKey is STBMVEJURBZPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-19-3-2-17-7-14(22)12(20)5-9(17)11(19)4-8-10(18)6-13(21)16(23)15(8)17/h5-6,9,11,20-21,23H,2-4,7H2,1H3.
What are the key properties of 6-bromo-3,4,12-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one?
6-bromo-3,4,12-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one has a molecular weight of 380.24 g/mol, XLogP of 2.39, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,4,12-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one is sourced from PubChem (CID 71495911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).