ethyl (2R,11R,12S,13R)-5-bromo-18,19-dimethoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate

C25H25BrN2O7 — CID 25102478

IUPACethyl (2R,11R,12S,13R)-5-bromo-18,19-dimethoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C
InChIInChI=1S/C25H25BrN2O7/c1-5-34-23(30)20-15-11-35-17-7-6-12(26)8-14(17)21(15)28-22(29)13-9-18(32-3)19(33-4)10-16(13)27-24(31)25(20,28)2/h6-10,15,20-21H,5,11H2,1-4H3,(H,27,31)/t15-,20-,21+,25-/m1/s1
InChIKeyGVEKYHCXKRBEPK-UZZXEVGKSA-N
MW545.39 g/mol
LogP3.56
Rot. Bonds4

About ethyl (2R,11R,12S,13R)-5-bromo-18,19-dimethoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate

ethyl (2R,11R,12S,13R)-5-bromo-18,19-dimethoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate (PubChem CID 25102478) has the molecular formula C25H25BrN2O7 and a molecular weight of 545.39 g/mol. Its IUPAC name is ethyl (2R,11R,12S,13R)-5-bromo-18,19-dimethoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate.

Molecular Properties

Compound Nameethyl (2R,11R,12S,13R)-5-bromo-18,19-dimethoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate
PubChem CID25102478
Molecular FormulaC25H25BrN2O7
Molecular Weight545.39 g/mol
Exact Mass544.08
IUPAC Nameethyl (2R,11R,12S,13R)-5-bromo-18,19-dimethoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C
InChIInChI=1S/C25H25BrN2O7/c1-5-34-23(30)20-15-11-35-17-7-6-12(26)8-14(17)21(15)28-22(29)13-9-18(32-3)19(33-4)10-16(13)27-24(31)25(20,28)2/h6-10,15,20-21H,5,11H2,1-4H3,(H,27,31)/t15-,20-,21+,25-/m1/s1
InChIKeyGVEKYHCXKRBEPK-UZZXEVGKSA-N
XLogP3.56
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2R,11R,12S,13R)-5-bromo-18,19-dimethoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,11R,12S,13R)-5-bromo-18,19-dimethoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate?
The IUPAC name of ethyl (2R,11R,12S,13R)-5-bromo-18,19-dimethoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate (CID 25102478) is ethyl (2R,11R,12S,13R)-5-bromo-18,19-dimethoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate.
What is the SMILES notation for ethyl (2R,11R,12S,13R)-5-bromo-18,19-dimethoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate?
The canonical SMILES for ethyl (2R,11R,12S,13R)-5-bromo-18,19-dimethoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate is CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C.
What is the InChIKey of ethyl (2R,11R,12S,13R)-5-bromo-18,19-dimethoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate?
The InChIKey is GVEKYHCXKRBEPK-UZZXEVGKSA-N. The full InChI is InChI=1S/C25H25BrN2O7/c1-5-34-23(30)20-15-11-35-17-7-6-12(26)8-14(17)21(15)28-22(29)13-9-18(32-3)19(33-4)10-16(13)27-24(31)25(20,28)2/h6-10,15,20-21H,5,11H2,1-4H3,(H,27,31)/t15-,20-,21+,25-/m1/s1.
What are the key properties of ethyl (2R,11R,12S,13R)-5-bromo-18,19-dimethoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate?
ethyl (2R,11R,12S,13R)-5-bromo-18,19-dimethoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate has a molecular weight of 545.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,11R,12S,13R)-5-bromo-18,19-dimethoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate is sourced from PubChem (CID 25102478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).