2-[5-[(12R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one

C28H32N2O6S — CID 71210927

About 2-[5-[(12R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[5-[(12R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 71210927) has the molecular formula C28H32N2O6S and a molecular weight of 524.64 g/mol. Its IUPAC name is 2-[5-[(12R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

• Compound Name: 2-[5-[(12R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one
• PubChem CID: 71210927
• Molecular Formula: C28H32N2O6S
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.20
• IUPAC Name: 2-[5-[(12R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one
• SMILES: COc1ccc2c3c1O[C@@H]1CC(O)C=CC31CCN(CCCCCN1C(=O)c3ccccc3S1(=O)=O)C2
• InChI: InChI=1S/C28H32N2O6S/c1-35-22-10-9-19-18-29(16-13-28-12-11-20(31)17-24(28)36-26(22)25(19)28)14-5-2-6-15-30-27(32)21-7-3-4-8-23(21)37(30,33)34/h3-4,7-12,20,24,31H,2,5-6,13-18H2,1H3/t20?,24-,28?/m1/s1
• InChIKey: KVHMTQKSCDMBMG-KBEAHSEHSA-N
• XLogP: 3.24
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(12R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one?

The IUPAC name of 2-[5-[(12R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 71210927) is 2-[5-[(12R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one.

What is the SMILES notation for 2-[5-[(12R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one?

The canonical SMILES for 2-[5-[(12R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one is COc1ccc2c3c1O[C@@H]1CC(O)C=CC31CCN(CCCCCN1C(=O)c3ccccc3S1(=O)=O)C2.

What is the InChIKey of 2-[5-[(12R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one?

The InChIKey is KVHMTQKSCDMBMG-KBEAHSEHSA-N. The full InChI is InChI=1S/C28H32N2O6S/c1-35-22-10-9-19-18-29(16-13-28-12-11-20(31)17-24(28)36-26(22)25(19)28)14-5-2-6-15-30-27(32)21-7-3-4-8-23(21)37(30,33)34/h3-4,7-12,20,24,31H,2,5-6,13-18H2,1H3/t20?,24-,28?/m1/s1.

What are the key properties of 2-[5-[(12R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one?

2-[5-[(12R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 524.64 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(12R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 71210927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).