ethyl 2-[[26,27-bis(2-ethoxy-2-oxoethoxy)-7,15,23-tripyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate

C51H51N3O12 — CID 15369232

IUPACethyl 2-[[26,27-bis(2-ethoxy-2-oxoethoxy)-7,15,23-tripyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate
SMILESCCOC(=O)COc1c2cc(-c3ccncc3)cc1COCc1cc(-c3ccncc3)cc(c1OCC(=O)OCC)COCc1cc(-c3ccncc3)cc(c1OCC(=O)OCC)COC2
InChIInChI=1S/C51H51N3O12/c1-4-61-46(55)31-64-49-40-19-37(34-7-13-52-14-8-34)20-41(49)26-59-28-43-22-39(36-11-17-54-18-12-36)24-45(51(43)66-33-48(57)63-6-3)30-60-29-44-23-38(35-9-15-53-16-10-35)21-42(27-58-25-40)50(44)65-32-47(56)62-5-2/h7-24H,4-6,25-33H2,1-3H3
InChIKeyCFNPCSSWTMAAJY-UHFFFAOYSA-N
MW897.98 g/mol
LogP8.16
Rot. Bonds15

About ethyl 2-[[26,27-bis(2-ethoxy-2-oxoethoxy)-7,15,23-tripyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate

ethyl 2-[[26,27-bis(2-ethoxy-2-oxoethoxy)-7,15,23-tripyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate (PubChem CID 15369232) has the molecular formula C51H51N3O12 and a molecular weight of 897.98 g/mol. Its IUPAC name is ethyl 2-[[26,27-bis(2-ethoxy-2-oxoethoxy)-7,15,23-tripyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[26,27-bis(2-ethoxy-2-oxoethoxy)-7,15,23-tripyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate
PubChem CID15369232
Molecular FormulaC51H51N3O12
Molecular Weight897.98 g/mol
Exact Mass897.35
IUPAC Nameethyl 2-[[26,27-bis(2-ethoxy-2-oxoethoxy)-7,15,23-tripyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate
SMILESCCOC(=O)COc1c2cc(-c3ccncc3)cc1COCc1cc(-c3ccncc3)cc(c1OCC(=O)OCC)COCc1cc(-c3ccncc3)cc(c1OCC(=O)OCC)COC2
InChIInChI=1S/C51H51N3O12/c1-4-61-46(55)31-64-49-40-19-37(34-7-13-52-14-8-34)20-41(49)26-59-28-43-22-39(36-11-17-54-18-12-36)24-45(51(43)66-33-48(57)63-6-3)30-60-29-44-23-38(35-9-15-53-16-10-35)21-42(27-58-25-40)50(44)65-32-47(56)62-5-2/h7-24H,4-6,25-33H2,1-3H3
InChIKeyCFNPCSSWTMAAJY-UHFFFAOYSA-N
XLogP8.16
TPSA172.95 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.98
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-[[26,27-bis(2-ethoxy-2-oxoethoxy)-7,15,23-tripyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[26,27-bis(2-ethoxy-2-oxoethoxy)-7,15,23-tripyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[26,27-bis(2-ethoxy-2-oxoethoxy)-7,15,23-tripyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate (CID 15369232) is ethyl 2-[[26,27-bis(2-ethoxy-2-oxoethoxy)-7,15,23-tripyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[26,27-bis(2-ethoxy-2-oxoethoxy)-7,15,23-tripyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[26,27-bis(2-ethoxy-2-oxoethoxy)-7,15,23-tripyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate is CCOC(=O)COc1c2cc(-c3ccncc3)cc1COCc1cc(-c3ccncc3)cc(c1OCC(=O)OCC)COCc1cc(-c3ccncc3)cc(c1OCC(=O)OCC)COC2.
What is the InChIKey of ethyl 2-[[26,27-bis(2-ethoxy-2-oxoethoxy)-7,15,23-tripyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate?
The InChIKey is CFNPCSSWTMAAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51N3O12/c1-4-61-46(55)31-64-49-40-19-37(34-7-13-52-14-8-34)20-41(49)26-59-28-43-22-39(36-11-17-54-18-12-36)24-45(51(43)66-33-48(57)63-6-3)30-60-29-44-23-38(35-9-15-53-16-10-35)21-42(27-58-25-40)50(44)65-32-47(56)62-5-2/h7-24H,4-6,25-33H2,1-3H3.
What are the key properties of ethyl 2-[[26,27-bis(2-ethoxy-2-oxoethoxy)-7,15,23-tripyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate?
ethyl 2-[[26,27-bis(2-ethoxy-2-oxoethoxy)-7,15,23-tripyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate has a molecular weight of 897.98 g/mol, XLogP of 8.16, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[26,27-bis(2-ethoxy-2-oxoethoxy)-7,15,23-tripyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate is sourced from PubChem (CID 15369232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).