4-O-ethyl 8-O-methyl (1S,5R,8S,9S,13R)-2,3,11-trimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate

C24H25N3O8 — CID 10719625

IUPAC4-O-ethyl 8-O-methyl (1S,5R,8S,9S,13R)-2,3,11-trimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(C)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@H]1C(=O)N(C)C(=O)[C@H]13
InChIInChI=1S/C24H25N3O8/c1-6-34-20(30)14-12(2)26(4)24-16-15(18(28)25(3)19(16)29)23(35-24,22(32)33-5)21(31)27(24)17(14)13-10-8-7-9-11-13/h7-11,15-17H,6H2,1-5H3/t15-,16+,17-,23+,24+/m1/s1
InChIKeyUAXBAMFWQLYUSQ-JTBVBZOFSA-N
MW483.48 g/mol
LogP0.18
Rot. Bonds4

About 4-O-ethyl 8-O-methyl (1S,5R,8S,9S,13R)-2,3,11-trimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate

4-O-ethyl 8-O-methyl (1S,5R,8S,9S,13R)-2,3,11-trimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate (PubChem CID 10719625) has the molecular formula C24H25N3O8 and a molecular weight of 483.48 g/mol. Its IUPAC name is 4-O-ethyl 8-O-methyl (1S,5R,8S,9S,13R)-2,3,11-trimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 8-O-methyl (1S,5R,8S,9S,13R)-2,3,11-trimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate
PubChem CID10719625
Molecular FormulaC24H25N3O8
Molecular Weight483.48 g/mol
Exact Mass483.16
IUPAC Name4-O-ethyl 8-O-methyl (1S,5R,8S,9S,13R)-2,3,11-trimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(C)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@H]1C(=O)N(C)C(=O)[C@H]13
InChIInChI=1S/C24H25N3O8/c1-6-34-20(30)14-12(2)26(4)24-16-15(18(28)25(3)19(16)29)23(35-24,22(32)33-5)21(31)27(24)17(14)13-10-8-7-9-11-13/h7-11,15-17H,6H2,1-5H3/t15-,16+,17-,23+,24+/m1/s1
InChIKeyUAXBAMFWQLYUSQ-JTBVBZOFSA-N
XLogP0.18
TPSA122.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-O-ethyl 8-O-methyl (1S,5R,8S,9S,13R)-2,3,11-trimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 8-O-methyl (1S,5R,8S,9S,13R)-2,3,11-trimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate?
The IUPAC name of 4-O-ethyl 8-O-methyl (1S,5R,8S,9S,13R)-2,3,11-trimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate (CID 10719625) is 4-O-ethyl 8-O-methyl (1S,5R,8S,9S,13R)-2,3,11-trimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 8-O-methyl (1S,5R,8S,9S,13R)-2,3,11-trimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate?
The canonical SMILES for 4-O-ethyl 8-O-methyl (1S,5R,8S,9S,13R)-2,3,11-trimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate is CCOC(=O)C1=C(C)N(C)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@H]1C(=O)N(C)C(=O)[C@H]13.
What is the InChIKey of 4-O-ethyl 8-O-methyl (1S,5R,8S,9S,13R)-2,3,11-trimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate?
The InChIKey is UAXBAMFWQLYUSQ-JTBVBZOFSA-N. The full InChI is InChI=1S/C24H25N3O8/c1-6-34-20(30)14-12(2)26(4)24-16-15(18(28)25(3)19(16)29)23(35-24,22(32)33-5)21(31)27(24)17(14)13-10-8-7-9-11-13/h7-11,15-17H,6H2,1-5H3/t15-,16+,17-,23+,24+/m1/s1.
What are the key properties of 4-O-ethyl 8-O-methyl (1S,5R,8S,9S,13R)-2,3,11-trimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate?
4-O-ethyl 8-O-methyl (1S,5R,8S,9S,13R)-2,3,11-trimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate has a molecular weight of 483.48 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 8-O-methyl (1S,5R,8S,9S,13R)-2,3,11-trimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate is sourced from PubChem (CID 10719625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).