(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

C26H30NO4+ — CID 10074694

About (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

(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 (PubChem CID 10074694) has the molecular formula C26H30NO4+ and a molecular weight of 420.53 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 10074694
• Molecular Formula: C26H30NO4+
• Molecular Weight: 420.53 g/mol
• Exact Mass: 420.22
• IUPAC Name: (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
• SMILES: COC1=C[C@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CC[N+]3(C)Cc2ccccc2)CC1=O
• InChI: InChI=1S/C26H29NO4/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/p+1/t19-,20-,26+,27?/m0/s1
• InChIKey: ALSVWSMIDOJCBQ-GHASRTDNSA-O
• XLogP: 3.73
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.53
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COC1=C[C@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CC[N+]3(C)Cc2ccccc2)CC1=O.

What is the InChIKey of (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?

The InChIKey is ALSVWSMIDOJCBQ-GHASRTDNSA-O. The full InChI is InChI=1S/C26H29NO4/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/p+1/t19-,20-,26+,27?/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 420.53 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 10074694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).