dimethyl 5,17-dimethoxy-25,27-bis(phenylmethoxy)-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate

C38H30N6O12 — CID 57337371

IUPACdimethyl 5,17-dimethoxy-25,27-bis(phenylmethoxy)-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate
SMILESCOC(=O)c1cc2c(OCc3ccccc3)c(c1)Oc1nc(OC)nc(n1)Oc1cc(C(=O)OC)cc(c1OCc1ccccc1)Oc1nc(OC)nc(n1)O2
InChIInChI=1S/C38H30N6O12/c1-47-31(45)23-15-25-29(51-19-21-11-7-5-8-12-21)26(16-23)54-36-40-34(50-4)42-38(44-36)56-28-18-24(32(46)48-2)17-27(30(28)52-20-22-13-9-6-10-14-22)55-37-41-33(49-3)39-35(43-37)53-25/h5-18H,19-20H2,1-4H3
InChIKeyCEELGTZLVXDAND-UHFFFAOYSA-N
MW762.69 g/mol
LogP6.29
Rot. Bonds10

About dimethyl 5,17-dimethoxy-25,27-bis(phenylmethoxy)-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate

dimethyl 5,17-dimethoxy-25,27-bis(phenylmethoxy)-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate (PubChem CID 57337371) has the molecular formula C38H30N6O12 and a molecular weight of 762.69 g/mol. Its IUPAC name is dimethyl 5,17-dimethoxy-25,27-bis(phenylmethoxy)-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,17-dimethoxy-25,27-bis(phenylmethoxy)-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate
PubChem CID57337371
Molecular FormulaC38H30N6O12
Molecular Weight762.69 g/mol
Exact Mass762.19
IUPAC Namedimethyl 5,17-dimethoxy-25,27-bis(phenylmethoxy)-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate
SMILESCOC(=O)c1cc2c(OCc3ccccc3)c(c1)Oc1nc(OC)nc(n1)Oc1cc(C(=O)OC)cc(c1OCc1ccccc1)Oc1nc(OC)nc(n1)O2
InChIInChI=1S/C38H30N6O12/c1-47-31(45)23-15-25-29(51-19-21-11-7-5-8-12-21)26(16-23)54-36-40-34(50-4)42-38(44-36)56-28-18-24(32(46)48-2)17-27(30(28)52-20-22-13-9-6-10-14-22)55-37-41-33(49-3)39-35(43-37)53-25/h5-18H,19-20H2,1-4H3
InChIKeyCEELGTZLVXDAND-UHFFFAOYSA-N
XLogP6.29
TPSA203.78 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.69
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze dimethyl 5,17-dimethoxy-25,27-bis(phenylmethoxy)-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate with MolForge

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Related Compounds

dimethyl 25,27-bis(2-anilino-2-oxoethoxy)-5,17-dimethoxy-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate
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dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate
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N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of dimethyl 5,17-dimethoxy-25,27-bis(phenylmethoxy)-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate?
The IUPAC name of dimethyl 5,17-dimethoxy-25,27-bis(phenylmethoxy)-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate (CID 57337371) is dimethyl 5,17-dimethoxy-25,27-bis(phenylmethoxy)-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate.
What is the SMILES notation for dimethyl 5,17-dimethoxy-25,27-bis(phenylmethoxy)-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate?
The canonical SMILES for dimethyl 5,17-dimethoxy-25,27-bis(phenylmethoxy)-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate is COC(=O)c1cc2c(OCc3ccccc3)c(c1)Oc1nc(OC)nc(n1)Oc1cc(C(=O)OC)cc(c1OCc1ccccc1)Oc1nc(OC)nc(n1)O2.
What is the InChIKey of dimethyl 5,17-dimethoxy-25,27-bis(phenylmethoxy)-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate?
The InChIKey is CEELGTZLVXDAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N6O12/c1-47-31(45)23-15-25-29(51-19-21-11-7-5-8-12-21)26(16-23)54-36-40-34(50-4)42-38(44-36)56-28-18-24(32(46)48-2)17-27(30(28)52-20-22-13-9-6-10-14-22)55-37-41-33(49-3)39-35(43-37)53-25/h5-18H,19-20H2,1-4H3.
What are the key properties of dimethyl 5,17-dimethoxy-25,27-bis(phenylmethoxy)-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate?
dimethyl 5,17-dimethoxy-25,27-bis(phenylmethoxy)-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate has a molecular weight of 762.69 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,17-dimethoxy-25,27-bis(phenylmethoxy)-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate is sourced from PubChem (CID 57337371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).