methyl 8-acetamido-5-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-4-carboxylate

C22H25NO7 — CID 634450

IUPACmethyl 8-acetamido-5-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-4-carboxylate
SMILESCOC(=O)c1cc2c(cc1O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2
InChIInChI=1S/C22H25NO7/c1-11(24)23-16-7-6-12-8-18(27-2)20(28-3)21(29-4)19(12)14-9-15(22(26)30-5)17(25)10-13(14)16/h8-10,16,25H,6-7H2,1-5H3,(H,23,24)
InChIKeyVOKPQOKKNBHZIX-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.99
Rot. Bonds5

About methyl 8-acetamido-5-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-4-carboxylate

methyl 8-acetamido-5-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-4-carboxylate (PubChem CID 634450) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is methyl 8-acetamido-5-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-acetamido-5-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-4-carboxylate
PubChem CID634450
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Namemethyl 8-acetamido-5-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-4-carboxylate
SMILESCOC(=O)c1cc2c(cc1O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2
InChIInChI=1S/C22H25NO7/c1-11(24)23-16-7-6-12-8-18(27-2)20(28-3)21(29-4)19(12)14-9-15(22(26)30-5)17(25)10-13(14)16/h8-10,16,25H,6-7H2,1-5H3,(H,23,24)
InChIKeyVOKPQOKKNBHZIX-UHFFFAOYSA-N
XLogP2.99
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 8-acetamido-5-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-4-carboxylate?
The IUPAC name of methyl 8-acetamido-5-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-4-carboxylate (CID 634450) is methyl 8-acetamido-5-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-4-carboxylate.
What is the SMILES notation for methyl 8-acetamido-5-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-4-carboxylate?
The canonical SMILES for methyl 8-acetamido-5-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-4-carboxylate is COC(=O)c1cc2c(cc1O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2.
What is the InChIKey of methyl 8-acetamido-5-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-4-carboxylate?
The InChIKey is VOKPQOKKNBHZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7/c1-11(24)23-16-7-6-12-8-18(27-2)20(28-3)21(29-4)19(12)14-9-15(22(26)30-5)17(25)10-13(14)16/h8-10,16,25H,6-7H2,1-5H3,(H,23,24).
What are the key properties of methyl 8-acetamido-5-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-4-carboxylate?
methyl 8-acetamido-5-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-4-carboxylate has a molecular weight of 415.44 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-acetamido-5-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-4-carboxylate is sourced from PubChem (CID 634450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).