(1S,12S,14R)-4-[6-[4-[(1H-indol-5-ylamino)methyl]phenoxy]hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

C37H43N3O4 — CID 122185604

About (1S,12S,14R)-4-[6-[4-[(1H-indol-5-ylamino)methyl]phenoxy]hexyl]-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-[6-[4-[(1H-indol-5-ylamino)methyl]phenoxy]hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (PubChem CID 122185604) has the molecular formula C37H43N3O4 and a molecular weight of 593.77 g/mol. Its IUPAC name is (1S,12S,14R)-4-[6-[4-[(1H-indol-5-ylamino)methyl]phenoxy]hexyl]-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-[6-[4-[(1H-indol-5-ylamino)methyl]phenoxy]hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
• PubChem CID: 122185604
• Molecular Formula: C37H43N3O4
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.33
• IUPAC Name: (1S,12S,14R)-4-[6-[4-[(1H-indol-5-ylamino)methyl]phenoxy]hexyl]-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(CCCCCCOc1ccc(CNc3ccc4[nH]ccc4c3)cc1)C2
• InChI: InChI=1S/C37H43N3O4/c1-42-33-13-8-28-25-40(20-17-37-16-14-30(41)23-34(37)44-36(33)35(28)37)19-4-2-3-5-21-43-31-10-6-26(7-11-31)24-39-29-9-12-32-27(22-29)15-18-38-32/h6-16,18,22,30,34,38-39,41H,2-5,17,19-21,23-25H2,1H3/t30-,34-,37-/m0/s1
• InChIKey: UZLRAURTWLGLEO-NUVMXGFHSA-N
• XLogP: 6.95
• TPSA: 78.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[6-[4-[(1H-indol-5-ylamino)methyl]phenoxy]hexyl]-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-[6-[4-[(1H-indol-5-ylamino)methyl]phenoxy]hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (CID 122185604) is (1S,12S,14R)-4-[6-[4-[(1H-indol-5-ylamino)methyl]phenoxy]hexyl]-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-[6-[4-[(1H-indol-5-ylamino)methyl]phenoxy]hexyl]-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-[6-[4-[(1H-indol-5-ylamino)methyl]phenoxy]hexyl]-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(CCCCCCOc1ccc(CNc3ccc4[nH]ccc4c3)cc1)C2.

What is the InChIKey of (1S,12S,14R)-4-[6-[4-[(1H-indol-5-ylamino)methyl]phenoxy]hexyl]-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 UZLRAURTWLGLEO-NUVMXGFHSA-N. The full InChI is InChI=1S/C37H43N3O4/c1-42-33-13-8-28-25-40(20-17-37-16-14-30(41)23-34(37)44-36(33)35(28)37)19-4-2-3-5-21-43-31-10-6-26(7-11-31)24-39-29-9-12-32-27(22-29)15-18-38-32/h6-16,18,22,30,34,38-39,41H,2-5,17,19-21,23-25H2,1H3/t30-,34-,37-/m0/s1.

What are the key properties of (1S,12S,14R)-4-[6-[4-[(1H-indol-5-ylamino)methyl]phenoxy]hexyl]-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-[6-[4-[(1H-indol-5-ylamino)methyl]phenoxy]hexyl]-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 593.77 g/mol, XLogP of 6.95, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,12S,14R)-4-[6-[4-[(1H-indol-5-ylamino)methyl]phenoxy]hexyl]-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 122185604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).