ethyl (2R,11R,12S,13R)-18,19-dimethoxy-5,13-dimethyl-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

C26H28N2O7 — CID 25102487

IUPACethyl (2R,11R,12S,13R)-18,19-dimethoxy-5,13-dimethyl-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(C)cc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C
InChIInChI=1S/C26H28N2O7/c1-6-34-24(30)21-16-12-35-18-8-7-13(2)9-15(18)22(16)28-23(29)14-10-19(32-4)20(33-5)11-17(14)27-25(31)26(21,28)3/h7-11,16,21-22H,6,12H2,1-5H3,(H,27,31)/t16-,21-,22+,26-/m1/s1
InChIKeyVAUJZKRDONHLMP-MSLJSYDBSA-N
MW480.52 g/mol
LogP3.11
Rot. Bonds4

About ethyl (2R,11R,12S,13R)-18,19-dimethoxy-5,13-dimethyl-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)-18,19-dimethoxy-5,13-dimethyl-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 25102487) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is ethyl (2R,11R,12S,13R)-18,19-dimethoxy-5,13-dimethyl-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)-18,19-dimethoxy-5,13-dimethyl-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 CID25102487
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Nameethyl (2R,11R,12S,13R)-18,19-dimethoxy-5,13-dimethyl-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(C)cc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C
InChIInChI=1S/C26H28N2O7/c1-6-34-24(30)21-16-12-35-18-8-7-13(2)9-15(18)22(16)28-23(29)14-10-19(32-4)20(33-5)11-17(14)27-25(31)26(21,28)3/h7-11,16,21-22H,6,12H2,1-5H3,(H,27,31)/t16-,21-,22+,26-/m1/s1
InChIKeyVAUJZKRDONHLMP-MSLJSYDBSA-N
XLogP3.11
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2R,11R,12S,13R)-18,19-dimethoxy-5,13-dimethyl-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)-18,19-dimethoxy-5,13-dimethyl-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)-18,19-dimethoxy-5,13-dimethyl-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 25102487) is ethyl (2R,11R,12S,13R)-18,19-dimethoxy-5,13-dimethyl-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)-18,19-dimethoxy-5,13-dimethyl-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)-18,19-dimethoxy-5,13-dimethyl-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(C)cc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C.
What is the InChIKey of ethyl (2R,11R,12S,13R)-18,19-dimethoxy-5,13-dimethyl-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 VAUJZKRDONHLMP-MSLJSYDBSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-6-34-24(30)21-16-12-35-18-8-7-13(2)9-15(18)22(16)28-23(29)14-10-19(32-4)20(33-5)11-17(14)27-25(31)26(21,28)3/h7-11,16,21-22H,6,12H2,1-5H3,(H,27,31)/t16-,21-,22+,26-/m1/s1.
What are the key properties of ethyl (2R,11R,12S,13R)-18,19-dimethoxy-5,13-dimethyl-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)-18,19-dimethoxy-5,13-dimethyl-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 480.52 g/mol, XLogP of 3.11, 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)-18,19-dimethoxy-5,13-dimethyl-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 25102487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).