ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetraphenyl-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate

C64H56O12S4 — CID 101405265

IUPACethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetraphenyl-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate
SMILESCCOC(=O)COc1c2cc(-c3ccccc3)cc1Sc1cc(-c3ccccc3)cc(c1OCC(=O)OCC)Sc1cc(-c3ccccc3)cc(c1OCC(=O)OCC)Sc1cc(-c3ccccc3)cc(c1OCC(=O)OCC)S2
InChIInChI=1S/C64H56O12S4/c1-5-69-57(65)37-73-61-49-29-45(41-21-13-9-14-22-41)30-50(61)78-52-32-47(43-25-17-11-18-26-43)34-54(63(52)75-39-59(67)71-7-3)80-56-36-48(44-27-19-12-20-28-44)35-55(64(56)76-40-60(68)72-8-4)79-53-33-46(42-23-15-10-16-24-42)31-51(77-49)62(53)74-38-58(66)70-6-2/h9-36H,5-8,37-40H2,1-4H3
InChIKeyQCTKQQCXBWCRQN-UHFFFAOYSA-N
MW1145.41 g/mol
LogP15.04
Rot. Bonds20

About ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetraphenyl-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate

ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetraphenyl-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate (PubChem CID 101405265) has the molecular formula C64H56O12S4 and a molecular weight of 1145.41 g/mol. Its IUPAC name is ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetraphenyl-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetraphenyl-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate
PubChem CID101405265
Molecular FormulaC64H56O12S4
Molecular Weight1145.41 g/mol
Exact Mass1144.27
IUPAC Nameethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetraphenyl-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate
SMILESCCOC(=O)COc1c2cc(-c3ccccc3)cc1Sc1cc(-c3ccccc3)cc(c1OCC(=O)OCC)Sc1cc(-c3ccccc3)cc(c1OCC(=O)OCC)Sc1cc(-c3ccccc3)cc(c1OCC(=O)OCC)S2
InChIInChI=1S/C64H56O12S4/c1-5-69-57(65)37-73-61-49-29-45(41-21-13-9-14-22-41)30-50(61)78-52-32-47(43-25-17-11-18-26-43)34-54(63(52)75-39-59(67)71-7-3)80-56-36-48(44-27-19-12-20-28-44)35-55(64(56)76-40-60(68)72-8-4)79-53-33-46(42-23-15-10-16-24-42)31-51(77-49)62(53)74-38-58(66)70-6-2/h9-36H,5-8,37-40H2,1-4H3
InChIKeyQCTKQQCXBWCRQN-UHFFFAOYSA-N
XLogP15.04
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.41
LogP ≤ 515.04
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)-5,11,17,23-tetraphenyl-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate with MolForge

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Related Compounds

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
ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-hydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy]acetate
CID 11228463
ethyl 2-(2,3-dibromo-4-phenylnaphthalen-1-yl)oxyacetate
CID 13373699
2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate
CID 158433715
(2-ethoxy-2-oxoethyl) 4-phenylbenzoate
CID 78788675
ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate
CID 101180420
ethyl 2-(2-phenylquinazolin-4-yl)oxyacetate
CID 741296
ethyl 2-(4-amino-2,6-dimethylphenoxy)acetate
CID 5305638
ethyl 2-[4-phenylmethoxy-2,6-bis(prop-2-enyl)phenoxy]acetate
CID 69312280
ethyl 2-[4-(4-hydroxyphenyl)-2-[(4-phenylphenyl)methyl]phenoxy]acetate
CID 73333943
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
2-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 1302464

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetraphenyl-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetraphenyl-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate (CID 101405265) is ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetraphenyl-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetraphenyl-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetraphenyl-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate is CCOC(=O)COc1c2cc(-c3ccccc3)cc1Sc1cc(-c3ccccc3)cc(c1OCC(=O)OCC)Sc1cc(-c3ccccc3)cc(c1OCC(=O)OCC)Sc1cc(-c3ccccc3)cc(c1OCC(=O)OCC)S2.
What is the InChIKey of ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetraphenyl-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate?
The InChIKey is QCTKQQCXBWCRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56O12S4/c1-5-69-57(65)37-73-61-49-29-45(41-21-13-9-14-22-41)30-50(61)78-52-32-47(43-25-17-11-18-26-43)34-54(63(52)75-39-59(67)71-7-3)80-56-36-48(44-27-19-12-20-28-44)35-55(64(56)76-40-60(68)72-8-4)79-53-33-46(42-23-15-10-16-24-42)31-51(77-49)62(53)74-38-58(66)70-6-2/h9-36H,5-8,37-40H2,1-4H3.
What are the key properties of ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetraphenyl-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate?
ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetraphenyl-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate has a molecular weight of 1145.41 g/mol, XLogP of 15.04, 20 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)-5,11,17,23-tetraphenyl-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate is sourced from PubChem (CID 101405265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).