(1S,9S,10R)-4-methoxy-17-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-3-ol

C32H33NO2 — CID 21457204

About (1S,9S,10R)-4-methoxy-17-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-3-ol

(1S,9S,10R)-4-methoxy-17-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-3-ol (PubChem CID 21457204) has the molecular formula C32H33NO2 and a molecular weight of 463.62 g/mol. Its IUPAC name is (1S,9S,10R)-4-methoxy-17-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-3-ol.

Molecular Properties

• Compound Name: (1S,9S,10R)-4-methoxy-17-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-3-ol
• PubChem CID: 21457204
• Molecular Formula: C32H33NO2
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.25
• IUPAC Name: (1S,9S,10R)-4-methoxy-17-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-3-ol
• SMILES: COc1ccc2c(c1O)[C@@]13C=CCC[C@H]1[C@H](C2)N(C1c2ccccc2CCc2ccccc21)CC3
• InChI: InChI=1S/C32H33NO2/c1-35-28-16-15-23-20-27-26-12-6-7-17-32(26,29(23)31(28)34)18-19-33(27)30-24-10-4-2-8-21(24)13-14-22-9-3-5-11-25(22)30/h2-5,7-11,15-17,26-27,30,34H,6,12-14,18-20H2,1H3/t26-,27-,32+/m0/s1
• InChIKey: YRSYJBLKSJWURK-KWHBQZNLSA-N
• XLogP: 6.12
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R)-4-methoxy-17-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-3-ol?

The IUPAC name of (1S,9S,10R)-4-methoxy-17-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-3-ol (CID 21457204) is (1S,9S,10R)-4-methoxy-17-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-3-ol.

What is the SMILES notation for (1S,9S,10R)-4-methoxy-17-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-3-ol?

The canonical SMILES for (1S,9S,10R)-4-methoxy-17-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-3-ol is COc1ccc2c(c1O)[C@@]13C=CCC[C@H]1[C@H](C2)N(C1c2ccccc2CCc2ccccc21)CC3.

What is the InChIKey of (1S,9S,10R)-4-methoxy-17-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-3-ol?

The InChIKey is YRSYJBLKSJWURK-KWHBQZNLSA-N. The full InChI is InChI=1S/C32H33NO2/c1-35-28-16-15-23-20-27-26-12-6-7-17-32(26,29(23)31(28)34)18-19-33(27)30-24-10-4-2-8-21(24)13-14-22-9-3-5-11-25(22)30/h2-5,7-11,15-17,26-27,30,34H,6,12-14,18-20H2,1H3/t26-,27-,32+/m0/s1.

What are the key properties of (1S,9S,10R)-4-methoxy-17-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-3-ol?

(1S,9S,10R)-4-methoxy-17-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-3-ol has a molecular weight of 463.62 g/mol, XLogP of 6.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,10R)-4-methoxy-17-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-3-ol is sourced from PubChem (CID 21457204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).