dimethyl (1R,4S,15R,16S,18S,19R)-18-ethoxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate

C26H30N2O8 — CID 15867480

IUPACdimethyl (1R,4S,15R,16S,18S,19R)-18-ethoxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate
SMILESCCO[C@H]1[C@@H]2C(=O)C[C@]34CCCN1[C@@H]3[C@]21c2ccc3c(c2N(C(=O)OC)[C@@]1(C(=O)OC)CC4)OCO3
InChIInChI=1S/C26H30N2O8/c1-4-34-20-17-15(29)12-24-8-5-11-27(20)21(24)26(17)14-6-7-16-19(36-13-35-16)18(14)28(23(31)33-3)25(26,10-9-24)22(30)32-2/h6-7,17,20-21H,4-5,8-13H2,1-3H3/t17-,20-,21-,24+,25+,26-/m0/s1
InChIKeyKAHJDUIRIPVBNB-QUNDJSAXSA-N
MW498.53 g/mol
LogP2.36
Rot. Bonds3

About dimethyl (1R,4S,15R,16S,18S,19R)-18-ethoxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate

dimethyl (1R,4S,15R,16S,18S,19R)-18-ethoxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate (PubChem CID 15867480) has the molecular formula C26H30N2O8 and a molecular weight of 498.53 g/mol. Its IUPAC name is dimethyl (1R,4S,15R,16S,18S,19R)-18-ethoxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4S,15R,16S,18S,19R)-18-ethoxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate
PubChem CID15867480
Molecular FormulaC26H30N2O8
Molecular Weight498.53 g/mol
Exact Mass498.20
IUPAC Namedimethyl (1R,4S,15R,16S,18S,19R)-18-ethoxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate
SMILESCCO[C@H]1[C@@H]2C(=O)C[C@]34CCCN1[C@@H]3[C@]21c2ccc3c(c2N(C(=O)OC)[C@@]1(C(=O)OC)CC4)OCO3
InChIInChI=1S/C26H30N2O8/c1-4-34-20-17-15(29)12-24-8-5-11-27(20)21(24)26(17)14-6-7-16-19(36-13-35-16)18(14)28(23(31)33-3)25(26,10-9-24)22(30)32-2/h6-7,17,20-21H,4-5,8-13H2,1-3H3/t17-,20-,21-,24+,25+,26-/m0/s1
InChIKeyKAHJDUIRIPVBNB-QUNDJSAXSA-N
XLogP2.36
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze dimethyl (1R,4S,15R,16S,18S,19R)-18-ethoxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4S,15R,16S,18S,19R)-18-ethoxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate?
The IUPAC name of dimethyl (1R,4S,15R,16S,18S,19R)-18-ethoxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate (CID 15867480) is dimethyl (1R,4S,15R,16S,18S,19R)-18-ethoxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4S,15R,16S,18S,19R)-18-ethoxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate?
The canonical SMILES for dimethyl (1R,4S,15R,16S,18S,19R)-18-ethoxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate is CCO[C@H]1[C@@H]2C(=O)C[C@]34CCCN1[C@@H]3[C@]21c2ccc3c(c2N(C(=O)OC)[C@@]1(C(=O)OC)CC4)OCO3.
What is the InChIKey of dimethyl (1R,4S,15R,16S,18S,19R)-18-ethoxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate?
The InChIKey is KAHJDUIRIPVBNB-QUNDJSAXSA-N. The full InChI is InChI=1S/C26H30N2O8/c1-4-34-20-17-15(29)12-24-8-5-11-27(20)21(24)26(17)14-6-7-16-19(36-13-35-16)18(14)28(23(31)33-3)25(26,10-9-24)22(30)32-2/h6-7,17,20-21H,4-5,8-13H2,1-3H3/t17-,20-,21-,24+,25+,26-/m0/s1.
What are the key properties of dimethyl (1R,4S,15R,16S,18S,19R)-18-ethoxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate?
dimethyl (1R,4S,15R,16S,18S,19R)-18-ethoxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate has a molecular weight of 498.53 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4S,15R,16S,18S,19R)-18-ethoxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate is sourced from PubChem (CID 15867480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).