[(1R,2S,10R,12R,13S)-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 2-methylpropanoate

C30H33N3O8 — CID 45267394

IUPAC[(1R,2S,10R,12R,13S)-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 2-methylpropanoate
SMILESCOC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(=O)C(C)C)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C30H33N3O8/c1-12(2)30(38)41-11-20-21-15(24(34)13(3)28(39-6)26(21)36)9-18-23-22-16(25(35)14(4)29(40-7)27(22)37)8-17(32(23)5)19(10-31)33(18)20/h12,17-20,23H,8-9,11H2,1-7H3/t17-,18-,19-,20-,23-/m0/s1
InChIKeyRAKDFYJAJMIPLA-LUVDPRQJSA-N
MW563.61 g/mol
LogP1.34
Rot. Bonds5

About [(1R,2S,10R,12R,13S)-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 2-methylpropanoate

[(1R,2S,10R,12R,13S)-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 2-methylpropanoate (PubChem CID 45267394) has the molecular formula C30H33N3O8 and a molecular weight of 563.61 g/mol. Its IUPAC name is [(1R,2S,10R,12R,13S)-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 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,2S,10R,12R,13S)-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 2-methylpropanoate
PubChem CID45267394
Molecular FormulaC30H33N3O8
Molecular Weight563.61 g/mol
Exact Mass563.23
IUPAC Name[(1R,2S,10R,12R,13S)-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 2-methylpropanoate
SMILESCOC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(=O)C(C)C)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C30H33N3O8/c1-12(2)30(38)41-11-20-21-15(24(34)13(3)28(39-6)26(21)36)9-18-23-22-16(25(35)14(4)29(40-7)27(22)37)8-17(32(23)5)19(10-31)33(18)20/h12,17-20,23H,8-9,11H2,1-7H3/t17-,18-,19-,20-,23-/m0/s1
InChIKeyRAKDFYJAJMIPLA-LUVDPRQJSA-N
XLogP1.34
TPSA143.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2S,10R,12R,13S)-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 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,10R,12R,13S)-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 2-methylpropanoate?
The IUPAC name of [(1R,2S,10R,12R,13S)-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 2-methylpropanoate (CID 45267394) is [(1R,2S,10R,12R,13S)-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 2-methylpropanoate.
What is the SMILES notation for [(1R,2S,10R,12R,13S)-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 2-methylpropanoate?
The canonical SMILES for [(1R,2S,10R,12R,13S)-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 2-methylpropanoate is COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(=O)C(C)C)N3[C@@H](C#N)[C@H](C2)N1C.
What is the InChIKey of [(1R,2S,10R,12R,13S)-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 2-methylpropanoate?
The InChIKey is RAKDFYJAJMIPLA-LUVDPRQJSA-N. The full InChI is InChI=1S/C30H33N3O8/c1-12(2)30(38)41-11-20-21-15(24(34)13(3)28(39-6)26(21)36)9-18-23-22-16(25(35)14(4)29(40-7)27(22)37)8-17(32(23)5)19(10-31)33(18)20/h12,17-20,23H,8-9,11H2,1-7H3/t17-,18-,19-,20-,23-/m0/s1.
What are the key properties of [(1R,2S,10R,12R,13S)-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 2-methylpropanoate?
[(1R,2S,10R,12R,13S)-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 2-methylpropanoate has a molecular weight of 563.61 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,10R,12R,13S)-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 2-methylpropanoate is sourced from PubChem (CID 45267394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).