(1S,12S,14R)-9-methoxy-4-methyl-16-(3-methylbut-2-enyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide

C22H30BrNO3 — CID 173167292

About (1S,12S,14R)-9-methoxy-4-methyl-16-(3-methylbut-2-enyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide

(1S,12S,14R)-9-methoxy-4-methyl-16-(3-methylbut-2-enyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide (PubChem CID 173167292) has the molecular formula C22H30BrNO3 and a molecular weight of 436.39 g/mol. Its IUPAC name is (1S,12S,14R)-9-methoxy-4-methyl-16-(3-methylbut-2-enyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide.

Molecular Properties

• Compound Name: (1S,12S,14R)-9-methoxy-4-methyl-16-(3-methylbut-2-enyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
• PubChem CID: 173167292
• Molecular Formula: C22H30BrNO3
• Molecular Weight: 436.39 g/mol
• Exact Mass: 435.14
• IUPAC Name: (1S,12S,14R)-9-methoxy-4-methyl-16-(3-methylbut-2-enyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
• SMILES: Br.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C(CC=C(C)C)[C@@]31CCN(C)C2
• InChI: InChI=1S/C22H29NO3.BrH/c1-14(2)5-7-16-11-17(24)12-19-22(16)9-10-23(3)13-15-6-8-18(25-4)21(26-19)20(15)22;/h5-6,8,11,17,19,24H,7,9-10,12-13H2,1-4H3;1H/t17-,19-,22+;/m0./s1
• InChIKey: JTFVMTULSSBWEC-YTOMXPGSSA-N
• XLogP: 4.15
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.39
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,12S,14R)-9-methoxy-4-methyl-16-(3-methylbut-2-enyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide?

The IUPAC name of (1S,12S,14R)-9-methoxy-4-methyl-16-(3-methylbut-2-enyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide (CID 173167292) is (1S,12S,14R)-9-methoxy-4-methyl-16-(3-methylbut-2-enyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide.

What is the SMILES notation for (1S,12S,14R)-9-methoxy-4-methyl-16-(3-methylbut-2-enyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide?

The canonical SMILES for (1S,12S,14R)-9-methoxy-4-methyl-16-(3-methylbut-2-enyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide is Br.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C(CC=C(C)C)[C@@]31CCN(C)C2.

What is the InChIKey of (1S,12S,14R)-9-methoxy-4-methyl-16-(3-methylbut-2-enyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide?

The InChIKey is JTFVMTULSSBWEC-YTOMXPGSSA-N. The full InChI is InChI=1S/C22H29NO3.BrH/c1-14(2)5-7-16-11-17(24)12-19-22(16)9-10-23(3)13-15-6-8-18(25-4)21(26-19)20(15)22;/h5-6,8,11,17,19,24H,7,9-10,12-13H2,1-4H3;1H/t17-,19-,22+;/m0./s1.

What are the key properties of (1S,12S,14R)-9-methoxy-4-methyl-16-(3-methylbut-2-enyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide?

(1S,12S,14R)-9-methoxy-4-methyl-16-(3-methylbut-2-enyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide has a molecular weight of 436.39 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,12S,14R)-9-methoxy-4-methyl-16-(3-methylbut-2-enyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide is sourced from PubChem (CID 173167292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).