(1S,12S,14R)-4-[2-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethoxy]ethyl]-8-[[(1S,12S,14R)-4-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol

C66H94N4O9 — CID 163883406

About (1S,12S,14R)-4-[2-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethoxy]ethyl]-8-[[(1S,12S,14R)-4-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol

(1S,12S,14R)-4-[2-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethoxy]ethyl]-8-[[(1S,12S,14R)-4-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol (PubChem CID 163883406) has the molecular formula C66H94N4O9 and a molecular weight of 1087.50 g/mol. Its IUPAC name is (1S,12S,14R)-4-[2-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethoxy]ethyl]-8-[[(1S,12S,14R)-4-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol.

Molecular Properties

• Compound Name: (1S,12S,14R)-4-[2-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethoxy]ethyl]-8-[[(1S,12S,14R)-4-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
• PubChem CID: 163883406
• Molecular Formula: C66H94N4O9
• Molecular Weight: 1087.50 g/mol
• Exact Mass: 1086.70
• IUPAC Name: (1S,12S,14R)-4-[2-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethoxy]ethyl]-8-[[(1S,12S,14R)-4-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
• SMILES: COc1ccc2c3c1O[C@H]1C[C@@H](Oc4cc5c6c(c4OC)O[C@H]4C[C@@H](O)C=C[C@@]64CCN(CCOCCOCCNC46CC7CC(C)(CC(C)(C7)C4)C6)C5)C=C[C@@]31CCN(CCOCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
• InChI: InChI=1S/C66H94N4O9/c1-59-30-44-31-60(2,38-59)41-63(34-44,40-59)67-15-21-74-23-19-69-17-14-66-12-10-49(29-53(66)78-56-50(72-5)8-7-46(36-69)54(56)66)77-51-27-47-37-70(18-13-65-11-9-48(71)28-52(65)79-58(55(47)65)57(51)73-6)20-24-76-26-25-75-22-16-68-64-35-45-32-61(3,42-64)39-62(4,33-45)43-64/h7-12,27,44-45,48-49,52-53,67-68,71H,13-26,28-43H2,1-6H3/t44?,45?,48-,49-,52-,53-,59?,60?,61?,62?,63?,64?,65-,66-/m0/s1
• InChIKey: PVGGFQYXLCKVNM-GXUOROFJSA-N
• XLogP: 9.57
• TPSA: 124.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.50
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[2-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethoxy]ethyl]-8-[[(1S,12S,14R)-4-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol?

The IUPAC name of (1S,12S,14R)-4-[2-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethoxy]ethyl]-8-[[(1S,12S,14R)-4-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol (CID 163883406) is (1S,12S,14R)-4-[2-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethoxy]ethyl]-8-[[(1S,12S,14R)-4-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol.

What is the SMILES notation for (1S,12S,14R)-4-[2-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethoxy]ethyl]-8-[[(1S,12S,14R)-4-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol?

The canonical SMILES for (1S,12S,14R)-4-[2-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethoxy]ethyl]-8-[[(1S,12S,14R)-4-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol is COc1ccc2c3c1O[C@H]1C[C@@H](Oc4cc5c6c(c4OC)O[C@H]4C[C@@H](O)C=C[C@@]64CCN(CCOCCOCCNC46CC7CC(C)(CC(C)(C7)C4)C6)C5)C=C[C@@]31CCN(CCOCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2.

What is the InChIKey of (1S,12S,14R)-4-[2-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethoxy]ethyl]-8-[[(1S,12S,14R)-4-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol?

The InChIKey is PVGGFQYXLCKVNM-GXUOROFJSA-N. The full InChI is InChI=1S/C66H94N4O9/c1-59-30-44-31-60(2,38-59)41-63(34-44,40-59)67-15-21-74-23-19-69-17-14-66-12-10-49(29-53(66)78-56-50(72-5)8-7-46(36-69)54(56)66)77-51-27-47-37-70(18-13-65-11-9-48(71)28-52(65)79-58(55(47)65)57(51)73-6)20-24-76-26-25-75-22-16-68-64-35-45-32-61(3,42-64)39-62(4,33-45)43-64/h7-12,27,44-45,48-49,52-53,67-68,71H,13-26,28-43H2,1-6H3/t44?,45?,48-,49-,52-,53-,59?,60?,61?,62?,63?,64?,65-,66-/m0/s1.

What are the key properties of (1S,12S,14R)-4-[2-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethoxy]ethyl]-8-[[(1S,12S,14R)-4-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol?

(1S,12S,14R)-4-[2-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethoxy]ethyl]-8-[[(1S,12S,14R)-4-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol has a molecular weight of 1087.50 g/mol, XLogP of 9.57, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,12S,14R)-4-[2-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethoxy]ethyl]-8-[[(1S,12S,14R)-4-[2-[2-[(3,5-dimethyl-1-adamantyl)amino]ethoxy]ethyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol is sourced from PubChem (CID 163883406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).