[(1R,2S,10R,12R,13R,14S)-14-acetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate

C33H35N3O10 — CID 11331116

About [(1R,2S,10R,12R,13R,14S)-14-acetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate

[(1R,2S,10R,12R,13R,14S)-14-acetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate (PubChem CID 11331116) has the molecular formula C33H35N3O10 and a molecular weight of 633.65 g/mol. Its IUPAC name is [(1R,2S,10R,12R,13R,14S)-14-acetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1R,2S,10R,12R,13R,14S)-14-acetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate
• PubChem CID: 11331116
• Molecular Formula: C33H35N3O10
• Molecular Weight: 633.65 g/mol
• Exact Mass: 633.23
• IUPAC Name: [(1R,2S,10R,12R,13R,14S)-14-acetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C(=O)C(C)=C(OC)C5=O)[C@H](OC(C)=O)[C@@H]([C@H](C#N)N13)N4C)C(=O)C(C)=C(OC)C2=O
• InChI: InChI=1S/C33H35N3O10/c1-9-13(2)33(42)45-12-20-21-17(26(38)14(3)30(43-7)28(21)40)10-18-24-22-23(27(39)15(4)31(44-8)29(22)41)32(46-16(5)37)25(35(24)6)19(11-34)36(18)20/h9,18-20,24-25,32H,10,12H2,1-8H3/b13-9-/t18-,19-,20-,24-,25+,32-/m0/s1
• InChIKey: XMMINTFMKAOIKZ-BISUAZHOSA-N
• XLogP: 1.20
• TPSA: 169.61 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.65
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,10R,12R,13R,14S)-14-acetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate?

The IUPAC name of [(1R,2S,10R,12R,13R,14S)-14-acetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate (CID 11331116) is [(1R,2S,10R,12R,13R,14S)-14-acetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(1R,2S,10R,12R,13R,14S)-14-acetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(1R,2S,10R,12R,13R,14S)-14-acetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C(=O)C(C)=C(OC)C5=O)[C@H](OC(C)=O)[C@@H]([C@H](C#N)N13)N4C)C(=O)C(C)=C(OC)C2=O.

What is the InChIKey of [(1R,2S,10R,12R,13R,14S)-14-acetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate?

The InChIKey is XMMINTFMKAOIKZ-BISUAZHOSA-N. The full InChI is InChI=1S/C33H35N3O10/c1-9-13(2)33(42)45-12-20-21-17(26(38)14(3)30(43-7)28(21)40)10-18-24-22-23(27(39)15(4)31(44-8)29(22)41)32(46-16(5)37)25(35(24)6)19(11-34)36(18)20/h9,18-20,24-25,32H,10,12H2,1-8H3/b13-9-/t18-,19-,20-,24-,25+,32-/m0/s1.

What are the key properties of [(1R,2S,10R,12R,13R,14S)-14-acetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate?

[(1R,2S,10R,12R,13R,14S)-14-acetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate has a molecular weight of 633.65 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,10R,12R,13R,14S)-14-acetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 11331116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).