ethyl (2R,11R,12S,13R)-13,18,20-trimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate

C25H26N2O5 — CID 25102484

IUPACethyl (2R,11R,12S,13R)-13,18,20-trimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3c(C)cc(C)cc3NC(=O)[C@@]12C
InChIInChI=1S/C25H26N2O5/c1-5-31-23(29)20-16-12-32-18-9-7-6-8-15(18)21(16)27-22(28)19-14(3)10-13(2)11-17(19)26-24(30)25(20,27)4/h6-11,16,20-21H,5,12H2,1-4H3,(H,26,30)/t16-,20-,21+,25-/m1/s1
InChIKeyJWCQCMTTWKYWRC-IJUKNHKESA-N
MW434.49 g/mol
LogP3.40
Rot. Bonds2

About ethyl (2R,11R,12S,13R)-13,18,20-trimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate

ethyl (2R,11R,12S,13R)-13,18,20-trimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate (PubChem CID 25102484) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is ethyl (2R,11R,12S,13R)-13,18,20-trimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate.

Molecular Properties

Compound Nameethyl (2R,11R,12S,13R)-13,18,20-trimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate
PubChem CID25102484
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Nameethyl (2R,11R,12S,13R)-13,18,20-trimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3c(C)cc(C)cc3NC(=O)[C@@]12C
InChIInChI=1S/C25H26N2O5/c1-5-31-23(29)20-16-12-32-18-9-7-6-8-15(18)21(16)27-22(28)19-14(3)10-13(2)11-17(19)26-24(30)25(20,27)4/h6-11,16,20-21H,5,12H2,1-4H3,(H,26,30)/t16-,20-,21+,25-/m1/s1
InChIKeyJWCQCMTTWKYWRC-IJUKNHKESA-N
XLogP3.40
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,11R,12S,13R)-13,18,20-trimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,11R,12S,13R)-13,18,20-trimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate?
The IUPAC name of ethyl (2R,11R,12S,13R)-13,18,20-trimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate (CID 25102484) is ethyl (2R,11R,12S,13R)-13,18,20-trimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate.
What is the SMILES notation for ethyl (2R,11R,12S,13R)-13,18,20-trimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate?
The canonical SMILES for ethyl (2R,11R,12S,13R)-13,18,20-trimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate is CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3c(C)cc(C)cc3NC(=O)[C@@]12C.
What is the InChIKey of ethyl (2R,11R,12S,13R)-13,18,20-trimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate?
The InChIKey is JWCQCMTTWKYWRC-IJUKNHKESA-N. The full InChI is InChI=1S/C25H26N2O5/c1-5-31-23(29)20-16-12-32-18-9-7-6-8-15(18)21(16)27-22(28)19-14(3)10-13(2)11-17(19)26-24(30)25(20,27)4/h6-11,16,20-21H,5,12H2,1-4H3,(H,26,30)/t16-,20-,21+,25-/m1/s1.
What are the key properties of ethyl (2R,11R,12S,13R)-13,18,20-trimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate?
ethyl (2R,11R,12S,13R)-13,18,20-trimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,11R,12S,13R)-13,18,20-trimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate is sourced from PubChem (CID 25102484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).