[16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl 2-methylbut-2-enoate

C33H38N2O10 — CID 72809023

About [16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl 2-methylbut-2-enoate

[16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl 2-methylbut-2-enoate (PubChem CID 72809023) has the molecular formula C33H38N2O10 and a molecular weight of 622.67 g/mol. Its IUPAC name is [16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl 2-methylbut-2-enoate
• PubChem CID: 72809023
• Molecular Formula: C33H38N2O10
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.25
• IUPAC Name: [16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OCC1C2=C(CC3C4c5c(O)c(OC)c(C)c(O)c5C(=O)C(C(CC(C)=O)N13)N4C)C(=O)C(C)=C(OC)C2=O
• InChI: InChI=1S/C33H38N2O10/c1-9-13(2)33(42)45-12-20-21-17(26(37)15(4)31(43-7)29(21)40)11-19-24-22-23(27(38)16(5)32(44-8)30(22)41)28(39)25(34(24)6)18(35(19)20)10-14(3)36/h9,18-20,24-25,38,41H,10-12H2,1-8H3
• InChIKey: WISVUCXORIAGLO-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 159.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl 2-methylbut-2-enoate?

The IUPAC name of [16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl 2-methylbut-2-enoate (CID 72809023) is [16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl 2-methylbut-2-enoate.

What is the SMILES notation for [16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl 2-methylbut-2-enoate?

The canonical SMILES for [16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl 2-methylbut-2-enoate is CC=C(C)C(=O)OCC1C2=C(CC3C4c5c(O)c(OC)c(C)c(O)c5C(=O)C(C(CC(C)=O)N13)N4C)C(=O)C(C)=C(OC)C2=O.

What is the InChIKey of [16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl 2-methylbut-2-enoate?

The InChIKey is WISVUCXORIAGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O10/c1-9-13(2)33(42)45-12-20-21-17(26(37)15(4)31(43-7)29(21)40)11-19-24-22-23(27(38)16(5)32(44-8)30(22)41)28(39)25(34(24)6)18(35(19)20)10-14(3)36/h9,18-20,24-25,38,41H,10-12H2,1-8H3.

What are the key properties of [16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl 2-methylbut-2-enoate?

[16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl 2-methylbut-2-enoate has a molecular weight of 622.67 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl 2-methylbut-2-enoate is sourced from PubChem (CID 72809023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).