[(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 cyclopentene-1-carboxylate

C32H33N3O8 — CID 45273396

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 cyclopentene-1-carboxylate
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)C4=CCCC4)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C32H33N3O8/c1-14-26(36)17-11-20-25-24-18(27(37)15(2)31(42-5)29(24)39)10-19(34(25)3)21(12-33)35(20)22(23(17)28(38)30(14)41-4)13-43-32(40)16-8-6-7-9-16/h8,19-22,25H,6-7,9-11,13H2,1-5H3/t19-,20-,21-,22-,25-/m0/s1
InChIKeyCVXLCHUGNQDXGR-XHVFSLISSA-N
MW587.63 g/mol
LogP1.80
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 cyclopentene-1-carboxylate

[(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 cyclopentene-1-carboxylate (PubChem CID 45273396) has the molecular formula C32H33N3O8 and a molecular weight of 587.63 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 cyclopentene-1-carboxylate.

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 cyclopentene-1-carboxylate
PubChem CID45273396
Molecular FormulaC32H33N3O8
Molecular Weight587.63 g/mol
Exact Mass587.23
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 cyclopentene-1-carboxylate
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)C4=CCCC4)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C32H33N3O8/c1-14-26(36)17-11-20-25-24-18(27(37)15(2)31(42-5)29(24)39)10-19(34(25)3)21(12-33)35(20)22(23(17)28(38)30(14)41-4)13-43-32(40)16-8-6-7-9-16/h8,19-22,25H,6-7,9-11,13H2,1-5H3/t19-,20-,21-,22-,25-/m0/s1
InChIKeyCVXLCHUGNQDXGR-XHVFSLISSA-N
XLogP1.80
TPSA143.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 51.80
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 cyclopentene-1-carboxylate with MolForge

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Related Compounds

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CID 11331116
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CID 45267393
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CID 45268236

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 cyclopentene-1-carboxylate?
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 cyclopentene-1-carboxylate (CID 45273396) 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 cyclopentene-1-carboxylate.
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 cyclopentene-1-carboxylate?
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 cyclopentene-1-carboxylate 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)C4=CCCC4)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 cyclopentene-1-carboxylate?
The InChIKey is CVXLCHUGNQDXGR-XHVFSLISSA-N. The full InChI is InChI=1S/C32H33N3O8/c1-14-26(36)17-11-20-25-24-18(27(37)15(2)31(42-5)29(24)39)10-19(34(25)3)21(12-33)35(20)22(23(17)28(38)30(14)41-4)13-43-32(40)16-8-6-7-9-16/h8,19-22,25H,6-7,9-11,13H2,1-5H3/t19-,20-,21-,22-,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 cyclopentene-1-carboxylate?
[(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 cyclopentene-1-carboxylate has a molecular weight of 587.63 g/mol, XLogP of 1.80, 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 cyclopentene-1-carboxylate is sourced from PubChem (CID 45273396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).