ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetate

C40H40O12S4 — CID 15471713

IUPACethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetate
SMILESCCOC(=O)COc1c2cccc1Sc1cccc(c1OCC(=O)OCC)Sc1cccc(c1OCC(=O)OCC)Sc1cccc(c1OCC(=O)OCC)S2
InChIInChI=1S/C40H40O12S4/c1-5-45-33(41)21-49-37-25-13-9-14-26(37)54-28-16-11-18-30(39(28)51-23-35(43)47-7-3)56-32-20-12-19-31(40(32)52-24-36(44)48-8-4)55-29-17-10-15-27(53-25)38(29)50-22-34(42)46-6-2/h9-20H,5-8,21-24H2,1-4H3
InChIKeyGQEGHNYEFCZFTA-UHFFFAOYSA-N
MW841.02 g/mol
LogP8.37
Rot. Bonds16

About ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetate

ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetate (PubChem CID 15471713) has the molecular formula C40H40O12S4 and a molecular weight of 841.02 g/mol. Its IUPAC name is ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetate
PubChem CID15471713
Molecular FormulaC40H40O12S4
Molecular Weight841.02 g/mol
Exact Mass840.14
IUPAC Nameethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetate
SMILESCCOC(=O)COc1c2cccc1Sc1cccc(c1OCC(=O)OCC)Sc1cccc(c1OCC(=O)OCC)Sc1cccc(c1OCC(=O)OCC)S2
InChIInChI=1S/C40H40O12S4/c1-5-45-33(41)21-49-37-25-13-9-14-26(37)54-28-16-11-18-30(39(28)51-23-35(43)47-7-3)56-32-20-12-19-31(40(32)52-24-36(44)48-8-4)55-29-17-10-15-27(53-25)38(29)50-22-34(42)46-6-2/h9-20H,5-8,21-24H2,1-4H3
InChIKeyGQEGHNYEFCZFTA-UHFFFAOYSA-N
XLogP8.37
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.02
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetate (CID 15471713) is ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetate is CCOC(=O)COc1c2cccc1Sc1cccc(c1OCC(=O)OCC)Sc1cccc(c1OCC(=O)OCC)Sc1cccc(c1OCC(=O)OCC)S2.
What is the InChIKey of ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetate?
The InChIKey is GQEGHNYEFCZFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40O12S4/c1-5-45-33(41)21-49-37-25-13-9-14-26(37)54-28-16-11-18-30(39(28)51-23-35(43)47-7-3)56-32-20-12-19-31(40(32)52-24-36(44)48-8-4)55-29-17-10-15-27(53-25)38(29)50-22-34(42)46-6-2/h9-20H,5-8,21-24H2,1-4H3.
What are the key properties of ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetate?
ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetate has a molecular weight of 841.02 g/mol, XLogP of 8.37, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetate is sourced from PubChem (CID 15471713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).