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

C35H39N3O10 — CID 11158112

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

[(1R,2S,10R,12R,13S)-5,8-diacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-16,19-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),17-pentaen-10-yl]methyl (Z)-2-methylbut-2-enoate (PubChem CID 11158112) has the molecular formula C35H39N3O10 and a molecular weight of 661.71 g/mol. Its IUPAC name is [(1R,2S,10R,12R,13S)-5,8-diacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-16,19-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),17-pentaen-10-yl]methyl (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1R,2S,10R,12R,13S)-5,8-diacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-16,19-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),17-pentaen-10-yl]methyl (Z)-2-methylbut-2-enoate
• PubChem CID: 11158112
• Molecular Formula: C35H39N3O10
• Molecular Weight: 661.71 g/mol
• Exact Mass: 661.26
• IUPAC Name: [(1R,2S,10R,12R,13S)-5,8-diacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-16,19-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),17-pentaen-10-yl]methyl (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)OC[C@H]1c2c(c(OC(C)=O)c(C)c(OC)c2OC(C)=O)C[C@H]2[C@H]3C4=C(C[C@@H]([C@H](C#N)N12)N3C)C(=O)C(C)=C(OC)C4=O
• InChI: InChI=1S/C35H39N3O10/c1-10-15(2)35(43)46-14-25-26-21(31(47-18(5)39)17(4)33(45-9)34(26)48-19(6)40)12-23-28-27-20(29(41)16(3)32(44-8)30(27)42)11-22(37(28)7)24(13-36)38(23)25/h10,22-25,28H,11-12,14H2,1-9H3/b15-10-/t22-,23-,24-,25-,28-/m0/s1
• InChIKey: HODZWRQXYVCJIV-BVQANZCBSA-N
• XLogP: 2.98
• TPSA: 161.77 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.71
LogP ≤ 5	2.98
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,10R,12R,13S)-5,8-diacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-16,19-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),17-pentaen-10-yl]methyl (Z)-2-methylbut-2-enoate (CID 11158112) is [(1R,2S,10R,12R,13S)-5,8-diacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-16,19-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),17-pentaen-10-yl]methyl (Z)-2-methylbut-2-enoate.

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

The canonical SMILES for [(1R,2S,10R,12R,13S)-5,8-diacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-16,19-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),17-pentaen-10-yl]methyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC[C@H]1c2c(c(OC(C)=O)c(C)c(OC)c2OC(C)=O)C[C@H]2[C@H]3C4=C(C[C@@H]([C@H](C#N)N12)N3C)C(=O)C(C)=C(OC)C4=O.

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

The InChIKey is HODZWRQXYVCJIV-BVQANZCBSA-N. The full InChI is InChI=1S/C35H39N3O10/c1-10-15(2)35(43)46-14-25-26-21(31(47-18(5)39)17(4)33(45-9)34(26)48-19(6)40)12-23-28-27-20(29(41)16(3)32(44-8)30(27)42)11-22(37(28)7)24(13-36)38(23)25/h10,22-25,28H,11-12,14H2,1-9H3/b15-10-/t22-,23-,24-,25-,28-/m0/s1.

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

[(1R,2S,10R,12R,13S)-5,8-diacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-16,19-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),17-pentaen-10-yl]methyl (Z)-2-methylbut-2-enoate has a molecular weight of 661.71 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,10R,12R,13S)-5,8-diacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-16,19-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),17-pentaen-10-yl]methyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 11158112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).