(1S,12S,14R)-4-[7-[(3,5-dimethyl-1-adamantyl)amino]heptyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

C35H52N2O3 — CID 71455439

About (1S,12S,14R)-4-[7-[(3,5-dimethyl-1-adamantyl)amino]heptyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

(1S,12S,14R)-4-[7-[(3,5-dimethyl-1-adamantyl)amino]heptyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (PubChem CID 71455439) has the molecular formula C35H52N2O3 and a molecular weight of 548.81 g/mol. Its IUPAC name is (1S,12S,14R)-4-[7-[(3,5-dimethyl-1-adamantyl)amino]heptyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.

Molecular Properties

• Compound Name: (1S,12S,14R)-4-[7-[(3,5-dimethyl-1-adamantyl)amino]heptyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
• PubChem CID: 71455439
• Molecular Formula: C35H52N2O3
• Molecular Weight: 548.81 g/mol
• Exact Mass: 548.40
• IUPAC Name: (1S,12S,14R)-4-[7-[(3,5-dimethyl-1-adamantyl)amino]heptyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
• SMILES: COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
• InChI: InChI=1S/C35H52N2O3/c1-32-18-25-19-33(2,22-32)24-34(20-25,23-32)36-14-7-5-4-6-8-15-37-16-13-35-12-11-27(38)17-29(35)40-31-28(39-3)10-9-26(21-37)30(31)35/h9-12,25,27,29,36,38H,4-8,13-24H2,1-3H3/t25?,27-,29-,32?,33?,34?,35-/m0/s1
• InChIKey: IFLLDHWKZPSVMJ-ZTCKQMQQSA-N
• XLogP: 6.51
• TPSA: 53.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.81
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (1S,12S,14R)-4-[7-[(3,5-dimethyl-1-adamantyl)amino]heptyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?

The IUPAC name of (1S,12S,14R)-4-[7-[(3,5-dimethyl-1-adamantyl)amino]heptyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (CID 71455439) is (1S,12S,14R)-4-[7-[(3,5-dimethyl-1-adamantyl)amino]heptyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.

What is the SMILES notation for (1S,12S,14R)-4-[7-[(3,5-dimethyl-1-adamantyl)amino]heptyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?

The canonical SMILES for (1S,12S,14R)-4-[7-[(3,5-dimethyl-1-adamantyl)amino]heptyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2.

What is the InChIKey of (1S,12S,14R)-4-[7-[(3,5-dimethyl-1-adamantyl)amino]heptyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?

The InChIKey is IFLLDHWKZPSVMJ-ZTCKQMQQSA-N. The full InChI is InChI=1S/C35H52N2O3/c1-32-18-25-19-33(2,22-32)24-34(20-25,23-32)36-14-7-5-4-6-8-15-37-16-13-35-12-11-27(38)17-29(35)40-31-28(39-3)10-9-26(21-37)30(31)35/h9-12,25,27,29,36,38H,4-8,13-24H2,1-3H3/t25?,27-,29-,32?,33?,34?,35-/m0/s1.

What are the key properties of (1S,12S,14R)-4-[7-[(3,5-dimethyl-1-adamantyl)amino]heptyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?

(1S,12S,14R)-4-[7-[(3,5-dimethyl-1-adamantyl)amino]heptyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol has a molecular weight of 548.81 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,12S,14R)-4-[7-[(3,5-dimethyl-1-adamantyl)amino]heptyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is sourced from PubChem (CID 71455439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).