21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,16,20,22-heptaene-10,18-dione

C27H33ClN2O6 — CID 3627091

About 21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,16,20,22-heptaene-10,18-dione

21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,16,20,22-heptaene-10,18-dione (PubChem CID 3627091) has the molecular formula C27H33ClN2O6 and a molecular weight of 517.02 g/mol. Its IUPAC name is 21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,16,20,22-heptaene-10,18-dione.

Molecular Properties

• Compound Name: 21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,16,20,22-heptaene-10,18-dione
• PubChem CID: 3627091
• Molecular Formula: C27H33ClN2O6
• Molecular Weight: 517.02 g/mol
• Exact Mass: 516.20
• IUPAC Name: 21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,16,20,22-heptaene-10,18-dione
• SMILES: COc1cc2cc(c1Cl)NC(=O)C=CC(C)=CC(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2
• InChI: InChI=1S/C27H33ClN2O6/c1-16-7-6-8-23(35-5)27(33)15-22(36-26(32)30-27)18(3)11-17(2)9-10-24(31)29-20-13-19(12-16)14-21(34-4)25(20)28/h6-11,13-14,18,22-23,33H,12,15H2,1-5H3,(H,29,31)(H,30,32)
• InChIKey: PWFGDMBLNXAYAR-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.02
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,16,20,22-heptaene-10,18-dione?

The IUPAC name of 21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,16,20,22-heptaene-10,18-dione (CID 3627091) is 21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,16,20,22-heptaene-10,18-dione.

What is the SMILES notation for 21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,16,20,22-heptaene-10,18-dione?

The canonical SMILES for 21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,16,20,22-heptaene-10,18-dione is COc1cc2cc(c1Cl)NC(=O)C=CC(C)=CC(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2.

What is the InChIKey of 21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,16,20,22-heptaene-10,18-dione?

The InChIKey is PWFGDMBLNXAYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O6/c1-16-7-6-8-23(35-5)27(33)15-22(36-26(32)30-27)18(3)11-17(2)9-10-24(31)29-20-13-19(12-16)14-21(34-4)25(20)28/h6-11,13-14,18,22-23,33H,12,15H2,1-5H3,(H,29,31)(H,30,32).

What are the key properties of 21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,16,20,22-heptaene-10,18-dione?

21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,16,20,22-heptaene-10,18-dione has a molecular weight of 517.02 g/mol, XLogP of 4.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,16,20,22-heptaene-10,18-dione is sourced from PubChem (CID 3627091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).