[(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 cyclohexene-1-carboxylate

C33H35N3O8 — CID 45273397

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 cyclohexene-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=CCCCC4)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C33H35N3O8/c1-15-27(37)18-12-21-26-25-19(28(38)16(2)32(43-5)30(25)40)11-20(35(26)3)22(13-34)36(21)23(24(18)29(39)31(15)42-4)14-44-33(41)17-9-7-6-8-10-17/h9,20-23,26H,6-8,10-12,14H2,1-5H3/t20-,21-,22-,23-,26-/m0/s1
InChIKeyAFXZCDNFOSALRZ-KQWWLPFYSA-N
MW601.66 g/mol
LogP2.19
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 cyclohexene-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 cyclohexene-1-carboxylate (PubChem CID 45273397) has the molecular formula C33H35N3O8 and a molecular weight of 601.66 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 cyclohexene-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 cyclohexene-1-carboxylate
PubChem CID45273397
Molecular FormulaC33H35N3O8
Molecular Weight601.66 g/mol
Exact Mass601.24
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 cyclohexene-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=CCCCC4)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C33H35N3O8/c1-15-27(37)18-12-21-26-25-19(28(38)16(2)32(43-5)30(25)40)11-20(35(26)3)22(13-34)36(21)23(24(18)29(39)31(15)42-4)14-44-33(41)17-9-7-6-8-10-17/h9,20-23,26H,6-8,10-12,14H2,1-5H3/t20-,21-,22-,23-,26-/m0/s1
InChIKeyAFXZCDNFOSALRZ-KQWWLPFYSA-N
XLogP2.19
TPSA143.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 52.19
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 cyclohexene-1-carboxylate 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 cyclohexene-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 cyclohexene-1-carboxylate (CID 45273397) 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 cyclohexene-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 cyclohexene-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 cyclohexene-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=CCCCC4)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 cyclohexene-1-carboxylate?
The InChIKey is AFXZCDNFOSALRZ-KQWWLPFYSA-N. The full InChI is InChI=1S/C33H35N3O8/c1-15-27(37)18-12-21-26-25-19(28(38)16(2)32(43-5)30(25)40)11-20(35(26)3)22(13-34)36(21)23(24(18)29(39)31(15)42-4)14-44-33(41)17-9-7-6-8-10-17/h9,20-23,26H,6-8,10-12,14H2,1-5H3/t20-,21-,22-,23-,26-/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 cyclohexene-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 cyclohexene-1-carboxylate has a molecular weight of 601.66 g/mol, XLogP of 2.19, 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 cyclohexene-1-carboxylate is sourced from PubChem (CID 45273397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).