(3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol

C20H23NO4 — CID 10545182

About (3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol

(3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol (PubChem CID 10545182) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol.

Molecular Properties

• Compound Name: (3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol
• PubChem CID: 10545182
• Molecular Formula: C20H23NO4
• Molecular Weight: 341.41 g/mol
• Exact Mass: 341.16
• IUPAC Name: (3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol
• SMILES: Cc1c2c(c3c4c1C[C@@H]1[C@@H]5C=C[C@H](O)[C@H](O3)[C@]45CCN1C)OCOC2
• InChI: InChI=1S/C20H23NO4/c1-10-11-7-14-13-3-4-15(22)19-20(13,5-6-21(14)2)16(11)18(25-19)17-12(10)8-23-9-24-17/h3-4,13-15,19,22H,5-9H2,1-2H3/t13-,14+,15-,19-,20-/m0/s1
• InChIKey: YVZBWRLXLZRXKW-WYIOCLOVSA-N
• XLogP: 1.67
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.41
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol?

The IUPAC name of (3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol (CID 10545182) is (3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol.

What is the SMILES notation for (3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol?

The canonical SMILES for (3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol is Cc1c2c(c3c4c1C[C@@H]1[C@@H]5C=C[C@H](O)[C@H](O3)[C@]45CCN1C)OCOC2.

What is the InChIKey of (3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol?

The InChIKey is YVZBWRLXLZRXKW-WYIOCLOVSA-N. The full InChI is InChI=1S/C20H23NO4/c1-10-11-7-14-13-3-4-15(22)19-20(13,5-6-21(14)2)16(11)18(25-19)17-12(10)8-23-9-24-17/h3-4,13-15,19,22H,5-9H2,1-2H3/t13-,14+,15-,19-,20-/m0/s1.

What are the key properties of (3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol?

(3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol has a molecular weight of 341.41 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol is sourced from PubChem (CID 10545182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).