(1R,9S,10R)-17-ethyl-13-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-olate;hydrobromide

C21H30BrNO4 — CID 10455901

IUPAC(1R,9S,10R)-17-ethyl-13-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-olate;hydrobromide
SMILESBr.CC[N+]1(C)CC[C@@]23CC(O)C(OC)=C[C@H]2[C@@H]1Cc1ccc(OC)c([O-])c13
InChIInChI=1S/C21H29NO4.BrH/c1-5-22(2)9-8-21-12-16(23)18(26-4)11-14(21)15(22)10-13-6-7-17(25-3)20(24)19(13)21;/h6-7,11,14-16,23H,5,8-10,12H2,1-4H3;1H/t14-,15-,16?,21+,22?;/m0./s1
InChIKeyLEXMECPZYBMYLV-NLWRDSHBSA-N
MW440.38 g/mol
LogP2.29
Rot. Bonds3

About (1R,9S,10R)-17-ethyl-13-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-olate;hydrobromide

(1R,9S,10R)-17-ethyl-13-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-olate;hydrobromide (PubChem CID 10455901) has the molecular formula C21H30BrNO4 and a molecular weight of 440.38 g/mol. Its IUPAC name is (1R,9S,10R)-17-ethyl-13-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-olate;hydrobromide.

Molecular Properties

Compound Name(1R,9S,10R)-17-ethyl-13-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-olate;hydrobromide
PubChem CID10455901
Molecular FormulaC21H30BrNO4
Molecular Weight440.38 g/mol
Exact Mass439.14
IUPAC Name(1R,9S,10R)-17-ethyl-13-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-olate;hydrobromide
SMILESBr.CC[N+]1(C)CC[C@@]23CC(O)C(OC)=C[C@H]2[C@@H]1Cc1ccc(OC)c([O-])c13
InChIInChI=1S/C21H29NO4.BrH/c1-5-22(2)9-8-21-12-16(23)18(26-4)11-14(21)15(22)10-13-6-7-17(25-3)20(24)19(13)21;/h6-7,11,14-16,23H,5,8-10,12H2,1-4H3;1H/t14-,15-,16?,21+,22?;/m0./s1
InChIKeyLEXMECPZYBMYLV-NLWRDSHBSA-N
XLogP2.29
TPSA61.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,9R,10R)-17-benzyl-3-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one bromide
CID 87910278
(1R,9S,10R)-17-benzyl-3-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 10074694
(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 87910304
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
(1R,9S,10S,13S)-4,12-dimethoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol
CID 139082035
(1R,9S,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol
CID 139082011
(1S,9S,10S)-4,12-dimethoxy-13,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
CID 126538548
(1R)-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
CID 59245056
(1R,9R,10R)-13-amino-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
CID 21456199
(1S,9R,13R)-3,13-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 143765078
(1R,9S,10S)-4,12-dimethoxy-13-(4-methoxyanilino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
CID 72710097
(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

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R)-17-ethyl-13-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-olate;hydrobromide?
The IUPAC name of (1R,9S,10R)-17-ethyl-13-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-olate;hydrobromide (CID 10455901) is (1R,9S,10R)-17-ethyl-13-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-olate;hydrobromide.
What is the SMILES notation for (1R,9S,10R)-17-ethyl-13-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-olate;hydrobromide?
The canonical SMILES for (1R,9S,10R)-17-ethyl-13-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-olate;hydrobromide is Br.CC[N+]1(C)CC[C@@]23CC(O)C(OC)=C[C@H]2[C@@H]1Cc1ccc(OC)c([O-])c13.
What is the InChIKey of (1R,9S,10R)-17-ethyl-13-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-olate;hydrobromide?
The InChIKey is LEXMECPZYBMYLV-NLWRDSHBSA-N. The full InChI is InChI=1S/C21H29NO4.BrH/c1-5-22(2)9-8-21-12-16(23)18(26-4)11-14(21)15(22)10-13-6-7-17(25-3)20(24)19(13)21;/h6-7,11,14-16,23H,5,8-10,12H2,1-4H3;1H/t14-,15-,16?,21+,22?;/m0./s1.
What are the key properties of (1R,9S,10R)-17-ethyl-13-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-olate;hydrobromide?
(1R,9S,10R)-17-ethyl-13-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-olate;hydrobromide has a molecular weight of 440.38 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R)-17-ethyl-13-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-olate;hydrobromide is sourced from PubChem (CID 10455901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).