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

C39H45N3O12 — CID 162819176

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

[(1R,2S,10R,12R,13S)-5,8,16,19-tetraacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl (E)-2-methylbut-2-enoate (PubChem CID 162819176) has the molecular formula C39H45N3O12 and a molecular weight of 747.80 g/mol. Its IUPAC name is [(1R,2S,10R,12R,13S)-5,8,16,19-tetraacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1R,2S,10R,12R,13S)-5,8,16,19-tetraacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl (E)-2-methylbut-2-enoate
• PubChem CID: 162819176
• Molecular Formula: C39H45N3O12
• Molecular Weight: 747.80 g/mol
• Exact Mass: 747.30
• IUPAC Name: [(1R,2S,10R,12R,13S)-5,8,16,19-tetraacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl (E)-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]3c4c(c(OC(C)=O)c(C)c(OC)c4OC(C)=O)C[C@@H]([C@H](C#N)N12)N3C
• InChI: InChI=1S/C39H45N3O12/c1-12-17(2)39(47)50-16-29-30-24(33(51-20(5)43)18(3)35(48-10)37(30)53-22(7)45)14-27-32-31-25(13-26(41(32)9)28(15-40)42(27)29)34(52-21(6)44)19(4)36(49-11)38(31)54-23(8)46/h12,26-29,32H,13-14,16H2,1-11H3/b17-12+/t26-,27-,28-,29-,32-/m0/s1
• InChIKey: JMRZWRKCWOGFBZ-MKTNELDCSA-N
• XLogP: 4.30
• TPSA: 180.23 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.80
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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)-5,8,16,19-tetraacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl (E)-2-methylbut-2-enoate?

The IUPAC name of [(1R,2S,10R,12R,13S)-5,8,16,19-tetraacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl (E)-2-methylbut-2-enoate (CID 162819176) is [(1R,2S,10R,12R,13S)-5,8,16,19-tetraacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl (E)-2-methylbut-2-enoate.

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

The canonical SMILES for [(1R,2S,10R,12R,13S)-5,8,16,19-tetraacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl (E)-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]3c4c(c(OC(C)=O)c(C)c(OC)c4OC(C)=O)C[C@@H]([C@H](C#N)N12)N3C.

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

The InChIKey is JMRZWRKCWOGFBZ-MKTNELDCSA-N. The full InChI is InChI=1S/C39H45N3O12/c1-12-17(2)39(47)50-16-29-30-24(33(51-20(5)43)18(3)35(48-10)37(30)53-22(7)45)14-27-32-31-25(13-26(41(32)9)28(15-40)42(27)29)34(52-21(6)44)19(4)36(49-11)38(31)54-23(8)46/h12,26-29,32H,13-14,16H2,1-11H3/b17-12+/t26-,27-,28-,29-,32-/m0/s1.

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

[(1R,2S,10R,12R,13S)-5,8,16,19-tetraacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl (E)-2-methylbut-2-enoate has a molecular weight of 747.80 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,10R,12R,13S)-5,8,16,19-tetraacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162819176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).