3-ethyl-3-[[38,39,40,41,42-pentakis[(3-ethyloxetan-3-yl)methoxy]-5,11,17,23,29,35-hexamethyl-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]oxetane

C84H108O12 — CID 12061326

IUPAC3-ethyl-3-[[38,39,40,41,42-pentakis[(3-ethyloxetan-3-yl)methoxy]-5,11,17,23,29,35-hexamethyl-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]oxetane
SMILESCCC1(COc2c3cc(C)cc2Cc2cc(C)cc(c2OCC2(CC)COC2)Cc2cc(C)cc(c2OCC2(CC)COC2)Cc2cc(C)cc(c2OCC2(CC)COC2)Cc2cc(C)cc(c2OCC2(CC)COC2)Cc2cc(C)cc(c2OCC2(CC)COC2)C3)COC1
InChIInChI=1S/C84H108O12/c1-13-79(37-85-38-79)49-91-73-61-19-55(7)20-62(73)32-64-22-57(9)24-66(75(64)93-51-81(15-3)41-87-42-81)34-68-26-59(11)28-70(77(68)95-53-83(17-5)45-89-46-83)36-72-30-60(12)29-71(78(72)96-54-84(18-6)47-90-48-84)35-69-27-58(10)25-67(76(69)94-52-82(16-4)43-88-44-82)33-65-23-56(8)21-63(31-61)74(65)92-50-80(14-2)39-86-40-80/h19-30H,13-18,31-54H2,1-12H3
InChIKeyCCCFNYBKPUVIOB-UHFFFAOYSA-N
MW1309.78 g/mol
LogP16.23
Rot. Bonds24

About 3-ethyl-3-[[38,39,40,41,42-pentakis[(3-ethyloxetan-3-yl)methoxy]-5,11,17,23,29,35-hexamethyl-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]oxetane

3-ethyl-3-[[38,39,40,41,42-pentakis[(3-ethyloxetan-3-yl)methoxy]-5,11,17,23,29,35-hexamethyl-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]oxetane (PubChem CID 12061326) has the molecular formula C84H108O12 and a molecular weight of 1309.78 g/mol. Its IUPAC name is 3-ethyl-3-[[38,39,40,41,42-pentakis[(3-ethyloxetan-3-yl)methoxy]-5,11,17,23,29,35-hexamethyl-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]oxetane.

Molecular Properties

Compound Name3-ethyl-3-[[38,39,40,41,42-pentakis[(3-ethyloxetan-3-yl)methoxy]-5,11,17,23,29,35-hexamethyl-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]oxetane
PubChem CID12061326
Molecular FormulaC84H108O12
Molecular Weight1309.78 g/mol
Exact Mass1308.78
IUPAC Name3-ethyl-3-[[38,39,40,41,42-pentakis[(3-ethyloxetan-3-yl)methoxy]-5,11,17,23,29,35-hexamethyl-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]oxetane
SMILESCCC1(COc2c3cc(C)cc2Cc2cc(C)cc(c2OCC2(CC)COC2)Cc2cc(C)cc(c2OCC2(CC)COC2)Cc2cc(C)cc(c2OCC2(CC)COC2)Cc2cc(C)cc(c2OCC2(CC)COC2)Cc2cc(C)cc(c2OCC2(CC)COC2)C3)COC1
InChIInChI=1S/C84H108O12/c1-13-79(37-85-38-79)49-91-73-61-19-55(7)20-62(73)32-64-22-57(9)24-66(75(64)93-51-81(15-3)41-87-42-81)34-68-26-59(11)28-70(77(68)95-53-83(17-5)45-89-46-83)36-72-30-60(12)29-71(78(72)96-54-84(18-6)47-90-48-84)35-69-27-58(10)25-67(76(69)94-52-82(16-4)43-88-44-82)33-65-23-56(8)21-63(31-61)74(65)92-50-80(14-2)39-86-40-80/h19-30H,13-18,31-54H2,1-12H3
InChIKeyCCCFNYBKPUVIOB-UHFFFAOYSA-N
XLogP16.23
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.78
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-ethyl-3-[[38,39,40,41,42-pentakis[(3-ethyloxetan-3-yl)methoxy]-5,11,17,23,29,35-hexamethyl-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]oxetane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[[38,39,40,41,42-pentakis[(3-ethyloxetan-3-yl)methoxy]-5,11,17,23,29,35-hexamethyl-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]oxetane?
The IUPAC name of 3-ethyl-3-[[38,39,40,41,42-pentakis[(3-ethyloxetan-3-yl)methoxy]-5,11,17,23,29,35-hexamethyl-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]oxetane (CID 12061326) is 3-ethyl-3-[[38,39,40,41,42-pentakis[(3-ethyloxetan-3-yl)methoxy]-5,11,17,23,29,35-hexamethyl-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]oxetane.
What is the SMILES notation for 3-ethyl-3-[[38,39,40,41,42-pentakis[(3-ethyloxetan-3-yl)methoxy]-5,11,17,23,29,35-hexamethyl-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]oxetane?
The canonical SMILES for 3-ethyl-3-[[38,39,40,41,42-pentakis[(3-ethyloxetan-3-yl)methoxy]-5,11,17,23,29,35-hexamethyl-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]oxetane is CCC1(COc2c3cc(C)cc2Cc2cc(C)cc(c2OCC2(CC)COC2)Cc2cc(C)cc(c2OCC2(CC)COC2)Cc2cc(C)cc(c2OCC2(CC)COC2)Cc2cc(C)cc(c2OCC2(CC)COC2)Cc2cc(C)cc(c2OCC2(CC)COC2)C3)COC1.
What is the InChIKey of 3-ethyl-3-[[38,39,40,41,42-pentakis[(3-ethyloxetan-3-yl)methoxy]-5,11,17,23,29,35-hexamethyl-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]oxetane?
The InChIKey is CCCFNYBKPUVIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H108O12/c1-13-79(37-85-38-79)49-91-73-61-19-55(7)20-62(73)32-64-22-57(9)24-66(75(64)93-51-81(15-3)41-87-42-81)34-68-26-59(11)28-70(77(68)95-53-83(17-5)45-89-46-83)36-72-30-60(12)29-71(78(72)96-54-84(18-6)47-90-48-84)35-69-27-58(10)25-67(76(69)94-52-82(16-4)43-88-44-82)33-65-23-56(8)21-63(31-61)74(65)92-50-80(14-2)39-86-40-80/h19-30H,13-18,31-54H2,1-12H3.
What are the key properties of 3-ethyl-3-[[38,39,40,41,42-pentakis[(3-ethyloxetan-3-yl)methoxy]-5,11,17,23,29,35-hexamethyl-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]oxetane?
3-ethyl-3-[[38,39,40,41,42-pentakis[(3-ethyloxetan-3-yl)methoxy]-5,11,17,23,29,35-hexamethyl-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]oxetane has a molecular weight of 1309.78 g/mol, XLogP of 16.23, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[[38,39,40,41,42-pentakis[(3-ethyloxetan-3-yl)methoxy]-5,11,17,23,29,35-hexamethyl-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]oxetane is sourced from PubChem (CID 12061326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).