[(1R,2S,10R,12R,13R,14S)-12-cyano-7,14,18-trimethoxy-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

C32H35N3O9 — CID 11180989

IUPAC[(1R,2S,10R,12R,13R,14S)-12-cyano-7,14,18-trimethoxy-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
SMILESC/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@@H]([C@H](C#N)N13)N4C)C(=O)C(C)=C(OC)C2=O
InChIInChI=1S/C32H35N3O9/c1-9-13(2)32(40)44-12-19-20-16(25(36)14(3)29(41-6)27(20)38)10-17-23-21-22(26(37)15(4)30(42-7)28(21)39)31(43-8)24(34(23)5)18(11-33)35(17)19/h9,17-19,23-24,31H,10,12H2,1-8H3/b13-9-/t17-,18-,19-,23-,24+,31-/m0/s1
InChIKeyBOKXUQWFDNEZJR-CLVVFYOESA-N
MW605.64 g/mol
LogP1.28
Rot. Bonds6

About [(1R,2S,10R,12R,13R,14S)-12-cyano-7,14,18-trimethoxy-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)-12-cyano-7,14,18-trimethoxy-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 11180989) has the molecular formula C32H35N3O9 and a molecular weight of 605.64 g/mol. Its IUPAC name is [(1R,2S,10R,12R,13R,14S)-12-cyano-7,14,18-trimethoxy-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)-12-cyano-7,14,18-trimethoxy-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 CID11180989
Molecular FormulaC32H35N3O9
Molecular Weight605.64 g/mol
Exact Mass605.24
IUPAC Name[(1R,2S,10R,12R,13R,14S)-12-cyano-7,14,18-trimethoxy-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
SMILESC/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@@H]([C@H](C#N)N13)N4C)C(=O)C(C)=C(OC)C2=O
InChIInChI=1S/C32H35N3O9/c1-9-13(2)32(40)44-12-19-20-16(25(36)14(3)29(41-6)27(20)38)10-17-23-21-22(26(37)15(4)30(42-7)28(21)39)31(43-8)24(34(23)5)18(11-33)35(17)19/h9,17-19,23-24,31H,10,12H2,1-8H3/b13-9-/t17-,18-,19-,23-,24+,31-/m0/s1
InChIKeyBOKXUQWFDNEZJR-CLVVFYOESA-N
XLogP1.28
TPSA152.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.64
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze [(1R,2S,10R,12R,13R,14S)-12-cyano-7,14,18-trimethoxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,10R,12R,13R,14S)-12-cyano-7,14,18-trimethoxy-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)-12-cyano-7,14,18-trimethoxy-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 11180989) is [(1R,2S,10R,12R,13R,14S)-12-cyano-7,14,18-trimethoxy-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)-12-cyano-7,14,18-trimethoxy-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)-12-cyano-7,14,18-trimethoxy-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@@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)-12-cyano-7,14,18-trimethoxy-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 BOKXUQWFDNEZJR-CLVVFYOESA-N. The full InChI is InChI=1S/C32H35N3O9/c1-9-13(2)32(40)44-12-19-20-16(25(36)14(3)29(41-6)27(20)38)10-17-23-21-22(26(37)15(4)30(42-7)28(21)39)31(43-8)24(34(23)5)18(11-33)35(17)19/h9,17-19,23-24,31H,10,12H2,1-8H3/b13-9-/t17-,18-,19-,23-,24+,31-/m0/s1.
What are the key properties of [(1R,2S,10R,12R,13R,14S)-12-cyano-7,14,18-trimethoxy-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)-12-cyano-7,14,18-trimethoxy-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 605.64 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,10R,12R,13R,14S)-12-cyano-7,14,18-trimethoxy-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 11180989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).