[(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 3-methylbut-2-enoate

C31H33N3O8 — CID 45267393

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 3-methylbut-2-enoate
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)C)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C31H33N3O8/c1-13(2)8-22(35)42-12-21-23-16(26(36)14(3)30(40-6)28(23)38)10-19-25-24-17(27(37)15(4)31(41-7)29(24)39)9-18(33(25)5)20(11-32)34(19)21/h8,18-21,25H,9-10,12H2,1-7H3/t18-,19-,20-,21-,25-/m0/s1
InChIKeyLOXCSNDVAWDYML-SQDATOHTSA-N
MW575.62 g/mol
LogP1.65
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 3-methylbut-2-enoate

[(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 3-methylbut-2-enoate (PubChem CID 45267393) has the molecular formula C31H33N3O8 and a molecular weight of 575.62 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 3-methylbut-2-enoate.

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 3-methylbut-2-enoate
PubChem CID45267393
Molecular FormulaC31H33N3O8
Molecular Weight575.62 g/mol
Exact Mass575.23
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 3-methylbut-2-enoate
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)C)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C31H33N3O8/c1-13(2)8-22(35)42-12-21-23-16(26(36)14(3)30(40-6)28(23)38)10-19-25-24-17(27(37)15(4)31(41-7)29(24)39)9-18(33(25)5)20(11-32)34(19)21/h8,18-21,25H,9-10,12H2,1-7H3/t18-,19-,20-,21-,25-/m0/s1
InChIKeyLOXCSNDVAWDYML-SQDATOHTSA-N
XLogP1.65
TPSA143.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 51.65
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'}, {'alert_name': 'Michael_acceptor_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 3-methylbut-2-enoate 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 3-methylbut-2-enoate?
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 3-methylbut-2-enoate (CID 45267393) 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 3-methylbut-2-enoate.
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 3-methylbut-2-enoate?
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 3-methylbut-2-enoate 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)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 3-methylbut-2-enoate?
The InChIKey is LOXCSNDVAWDYML-SQDATOHTSA-N. The full InChI is InChI=1S/C31H33N3O8/c1-13(2)8-22(35)42-12-21-23-16(26(36)14(3)30(40-6)28(23)38)10-19-25-24-17(27(37)15(4)31(41-7)29(24)39)9-18(33(25)5)20(11-32)34(19)21/h8,18-21,25H,9-10,12H2,1-7H3/t18-,19-,20-,21-,25-/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 3-methylbut-2-enoate?
[(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 3-methylbut-2-enoate has a molecular weight of 575.62 g/mol, XLogP of 1.65, 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 3-methylbut-2-enoate is sourced from PubChem (CID 45267393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).