(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

C26H30BrNO4 — CID 87910278

IUPAC(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
SMILESCOC1=C[C@H]2[C@H]3Cc4ccc(OC)c(O)c4[C@@]2(CC[N+]3(C)Cc2ccccc2)CC1=O.[Br-]
InChIInChI=1S/C26H29NO4.BrH/c1-27(16-17-7-5-4-6-8-17)12-11-26-15-21(28)23(31-3)14-19(26)20(27)13-18-9-10-22(30-2)25(29)24(18)26;/h4-10,14,19-20H,11-13,15-16H2,1-3H3;1H/t19-,20+,26-,27?;/m0./s1
InChIKeyJCQWVESIVCUBJH-WOLRTHOPSA-N
MW500.43 g/mol
LogP0.74
Rot. Bonds4

About (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

(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 (PubChem CID 87910278) has the molecular formula C26H30BrNO4 and a molecular weight of 500.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87910278
Molecular FormulaC26H30BrNO4
Molecular Weight500.43 g/mol
Exact Mass499.14
IUPAC Name(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
SMILESCOC1=C[C@H]2[C@H]3Cc4ccc(OC)c(O)c4[C@@]2(CC[N+]3(C)Cc2ccccc2)CC1=O.[Br-]
InChIInChI=1S/C26H29NO4.BrH/c1-27(16-17-7-5-4-6-8-17)12-11-26-15-21(28)23(31-3)14-19(26)20(27)13-18-9-10-22(30-2)25(29)24(18)26;/h4-10,14,19-20H,11-13,15-16H2,1-3H3;1H/t19-,20+,26-,27?;/m0./s1
InChIKeyJCQWVESIVCUBJH-WOLRTHOPSA-N
XLogP0.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1=C[C@H]2[C@H]3Cc4ccc(OC)c(O)c4[C@@]2(CC[N+]3(C)Cc2ccccc2)CC1=O.[Br-].
What is the InChIKey of (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?
The InChIKey is JCQWVESIVCUBJH-WOLRTHOPSA-N. The full InChI is InChI=1S/C26H29NO4.BrH/c1-27(16-17-7-5-4-6-8-17)12-11-26-15-21(28)23(31-3)14-19(26)20(27)13-18-9-10-22(30-2)25(29)24(18)26;/h4-10,14,19-20H,11-13,15-16H2,1-3H3;1H/t19-,20+,26-,27?;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 500.43 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87910278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).