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

C30H31N3O8 — CID 162934527

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

[(1R,2R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate (PubChem CID 162934527) has the molecular formula C30H31N3O8 and a molecular weight of 561.59 g/mol. Its IUPAC name is [(1R,2R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1R,2R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate
• PubChem CID: 162934527
• Molecular Formula: C30H31N3O8
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.21
• IUPAC Name: [(1R,2R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(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[C@@H]([C@H](C#N)N31)N4C)C(=O)C(C)=C(OC)C5=O)C(O)=C(C)C(=O)C2=O
• InChI: InChI=1S/C30H31N3O8/c1-7-12(2)30(39)41-11-20-21-15(24(34)13(3)26(36)27(21)37)9-18-23-22-16(25(35)14(4)29(40-6)28(22)38)8-17(32(23)5)19(10-31)33(18)20/h7,17-20,23,34H,8-9,11H2,1-6H3/b12-7-/t17-,18+,19-,20-,23-/m0/s1
• InChIKey: MSJGXWZXFJHSQP-KBMAVVQHSA-N
• XLogP: 1.57
• TPSA: 154.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1R,2R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate (CID 162934527) is [(1R,2R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate.

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

The canonical SMILES for [(1R,2R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(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[C@@H]([C@H](C#N)N31)N4C)C(=O)C(C)=C(OC)C5=O)C(O)=C(C)C(=O)C2=O.

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

The InChIKey is MSJGXWZXFJHSQP-KBMAVVQHSA-N. The full InChI is InChI=1S/C30H31N3O8/c1-7-12(2)30(39)41-11-20-21-15(24(34)13(3)26(36)27(21)37)9-18-23-22-16(25(35)14(4)29(40-6)28(22)38)8-17(32(23)5)19(10-31)33(18)20/h7,17-20,23,34H,8-9,11H2,1-6H3/b12-7-/t17-,18+,19-,20-,23-/m0/s1.

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

[(1R,2R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate has a molecular weight of 561.59 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162934527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).