11-but-2-en-2-yl-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one

C33H45NO7 — CID 72651025

About 11-but-2-en-2-yl-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one

11-but-2-en-2-yl-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one (PubChem CID 72651025) has the molecular formula C33H45NO7 and a molecular weight of 567.72 g/mol. Its IUPAC name is 11-but-2-en-2-yl-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one.

Molecular Properties

• Compound Name: 11-but-2-en-2-yl-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one
• PubChem CID: 72651025
• Molecular Formula: C33H45NO7
• Molecular Weight: 567.72 g/mol
• Exact Mass: 567.32
• IUPAC Name: 11-but-2-en-2-yl-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one
• SMILES: C=C1CC2CC=CC(=O)OC3C(C)C(CC=Cc4nc(co4)C4CC(O)CC(CC(C1)O2)O4)OC(C(C)=CC)C3C
• InChI: InChI=1S/C33H45NO7/c1-6-20(3)32-22(5)33-21(4)28(40-32)10-8-11-30-34-27(18-37-30)29-16-23(35)15-26(39-29)17-25-14-19(2)13-24(38-25)9-7-12-31(36)41-33/h6-8,11-12,18,21-26,28-29,32-33,35H,2,9-10,13-17H2,1,3-5H3
• InChIKey: ZHEVSXACEFTULV-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 100.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-but-2-en-2-yl-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one?

The IUPAC name of 11-but-2-en-2-yl-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one (CID 72651025) is 11-but-2-en-2-yl-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one.

What is the SMILES notation for 11-but-2-en-2-yl-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one?

The canonical SMILES for 11-but-2-en-2-yl-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one is C=C1CC2CC=CC(=O)OC3C(C)C(CC=Cc4nc(co4)C4CC(O)CC(CC(C1)O2)O4)OC(C(C)=CC)C3C.

What is the InChIKey of 11-but-2-en-2-yl-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one?

The InChIKey is ZHEVSXACEFTULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO7/c1-6-20(3)32-22(5)33-21(4)28(40-32)10-8-11-30-34-27(18-37-30)29-16-23(35)15-26(39-29)17-25-14-19(2)13-24(38-25)9-7-12-31(36)41-33/h6-8,11-12,18,21-26,28-29,32-33,35H,2,9-10,13-17H2,1,3-5H3.

What are the key properties of 11-but-2-en-2-yl-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one?

11-but-2-en-2-yl-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one has a molecular weight of 567.72 g/mol, XLogP of 6.03, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-but-2-en-2-yl-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one is sourced from PubChem (CID 72651025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).