ditert-butyl 3,25,33,55-tetraoxa-11,17,41,47-tetrathia-14,44,61,62-tetrazaheptacyclo[55.3.1.127,31.04,9.019,24.034,39.049,54]dohexaconta-1(61),4,6,8,19,21,23,27(62),28,30,34,36,38,49,51,53,57,59-octadecaene-14,44-dicarboxylate

C60H72N4O8S4 — CID 139136066

IUPACditert-butyl 3,25,33,55-tetraoxa-11,17,41,47-tetrathia-14,44,61,62-tetrazaheptacyclo[55.3.1.127,31.04,9.019,24.034,39.049,54]dohexaconta-1(61),4,6,8,19,21,23,27(62),28,30,34,36,38,49,51,53,57,59-octadecaene-14,44-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCSCc2ccccc2OCc2cccc(n2)COc2ccccc2CSCCN(C(=O)OC(C)(C)C)CCSCc2ccccc2OCc2cccc(n2)COc2ccccc2CSCC1
InChIInChI=1S/C60H72N4O8S4/c1-59(2,3)71-57(65)63-29-33-73-41-45-17-7-11-25-53(45)67-37-49-21-15-23-51(61-49)39-69-55-27-13-9-19-47(55)43-75-35-31-64(58(66)72-60(4,5)6)32-36-76-44-48-20-10-14-28-56(48)70-40-52-24-16-22-50(62-52)38-68-54-26-12-8-18-46(54)42-74-34-30-63/h7-28H,29-44H2,1-6H3
InChIKeyPKFTWISDORAABO-UHFFFAOYSA-N
MW1105.52 g/mol
LogP13.91
Rot. Bonds

About ditert-butyl 3,25,33,55-tetraoxa-11,17,41,47-tetrathia-14,44,61,62-tetrazaheptacyclo[55.3.1.127,31.04,9.019,24.034,39.049,54]dohexaconta-1(61),4,6,8,19,21,23,27(62),28,30,34,36,38,49,51,53,57,59-octadecaene-14,44-dicarboxylate

ditert-butyl 3,25,33,55-tetraoxa-11,17,41,47-tetrathia-14,44,61,62-tetrazaheptacyclo[55.3.1.127,31.04,9.019,24.034,39.049,54]dohexaconta-1(61),4,6,8,19,21,23,27(62),28,30,34,36,38,49,51,53,57,59-octadecaene-14,44-dicarboxylate (PubChem CID 139136066) has the molecular formula C60H72N4O8S4 and a molecular weight of 1105.52 g/mol. Its IUPAC name is ditert-butyl 3,25,33,55-tetraoxa-11,17,41,47-tetrathia-14,44,61,62-tetrazaheptacyclo[55.3.1.127,31.04,9.019,24.034,39.049,54]dohexaconta-1(61),4,6,8,19,21,23,27(62),28,30,34,36,38,49,51,53,57,59-octadecaene-14,44-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3,25,33,55-tetraoxa-11,17,41,47-tetrathia-14,44,61,62-tetrazaheptacyclo[55.3.1.127,31.04,9.019,24.034,39.049,54]dohexaconta-1(61),4,6,8,19,21,23,27(62),28,30,34,36,38,49,51,53,57,59-octadecaene-14,44-dicarboxylate
PubChem CID139136066
Molecular FormulaC60H72N4O8S4
Molecular Weight1105.52 g/mol
Exact Mass1104.42
IUPAC Nameditert-butyl 3,25,33,55-tetraoxa-11,17,41,47-tetrathia-14,44,61,62-tetrazaheptacyclo[55.3.1.127,31.04,9.019,24.034,39.049,54]dohexaconta-1(61),4,6,8,19,21,23,27(62),28,30,34,36,38,49,51,53,57,59-octadecaene-14,44-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCSCc2ccccc2OCc2cccc(n2)COc2ccccc2CSCCN(C(=O)OC(C)(C)C)CCSCc2ccccc2OCc2cccc(n2)COc2ccccc2CSCC1
InChIInChI=1S/C60H72N4O8S4/c1-59(2,3)71-57(65)63-29-33-73-41-45-17-7-11-25-53(45)67-37-49-21-15-23-51(61-49)39-69-55-27-13-9-19-47(55)43-75-35-31-64(58(66)72-60(4,5)6)32-36-76-44-48-20-10-14-28-56(48)70-40-52-24-16-22-50(62-52)38-68-54-26-12-8-18-46(54)42-74-34-30-63/h7-28H,29-44H2,1-6H3
InChIKeyPKFTWISDORAABO-UHFFFAOYSA-N
XLogP13.91
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.52
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze ditert-butyl 3,25,33,55-tetraoxa-11,17,41,47-tetrathia-14,44,61,62-tetrazaheptacyclo[55.3.1.127,31.04,9.019,24.034,39.049,54]dohexaconta-1(61),4,6,8,19,21,23,27(62),28,30,34,36,38,49,51,53,57,59-octadecaene-14,44-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3,25,33,55-tetraoxa-11,17,41,47-tetrathia-14,44,61,62-tetrazaheptacyclo[55.3.1.127,31.04,9.019,24.034,39.049,54]dohexaconta-1(61),4,6,8,19,21,23,27(62),28,30,34,36,38,49,51,53,57,59-octadecaene-14,44-dicarboxylate?
The IUPAC name of ditert-butyl 3,25,33,55-tetraoxa-11,17,41,47-tetrathia-14,44,61,62-tetrazaheptacyclo[55.3.1.127,31.04,9.019,24.034,39.049,54]dohexaconta-1(61),4,6,8,19,21,23,27(62),28,30,34,36,38,49,51,53,57,59-octadecaene-14,44-dicarboxylate (CID 139136066) is ditert-butyl 3,25,33,55-tetraoxa-11,17,41,47-tetrathia-14,44,61,62-tetrazaheptacyclo[55.3.1.127,31.04,9.019,24.034,39.049,54]dohexaconta-1(61),4,6,8,19,21,23,27(62),28,30,34,36,38,49,51,53,57,59-octadecaene-14,44-dicarboxylate.
What is the SMILES notation for ditert-butyl 3,25,33,55-tetraoxa-11,17,41,47-tetrathia-14,44,61,62-tetrazaheptacyclo[55.3.1.127,31.04,9.019,24.034,39.049,54]dohexaconta-1(61),4,6,8,19,21,23,27(62),28,30,34,36,38,49,51,53,57,59-octadecaene-14,44-dicarboxylate?
The canonical SMILES for ditert-butyl 3,25,33,55-tetraoxa-11,17,41,47-tetrathia-14,44,61,62-tetrazaheptacyclo[55.3.1.127,31.04,9.019,24.034,39.049,54]dohexaconta-1(61),4,6,8,19,21,23,27(62),28,30,34,36,38,49,51,53,57,59-octadecaene-14,44-dicarboxylate is CC(C)(C)OC(=O)N1CCSCc2ccccc2OCc2cccc(n2)COc2ccccc2CSCCN(C(=O)OC(C)(C)C)CCSCc2ccccc2OCc2cccc(n2)COc2ccccc2CSCC1.
What is the InChIKey of ditert-butyl 3,25,33,55-tetraoxa-11,17,41,47-tetrathia-14,44,61,62-tetrazaheptacyclo[55.3.1.127,31.04,9.019,24.034,39.049,54]dohexaconta-1(61),4,6,8,19,21,23,27(62),28,30,34,36,38,49,51,53,57,59-octadecaene-14,44-dicarboxylate?
The InChIKey is PKFTWISDORAABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72N4O8S4/c1-59(2,3)71-57(65)63-29-33-73-41-45-17-7-11-25-53(45)67-37-49-21-15-23-51(61-49)39-69-55-27-13-9-19-47(55)43-75-35-31-64(58(66)72-60(4,5)6)32-36-76-44-48-20-10-14-28-56(48)70-40-52-24-16-22-50(62-52)38-68-54-26-12-8-18-46(54)42-74-34-30-63/h7-28H,29-44H2,1-6H3.
What are the key properties of ditert-butyl 3,25,33,55-tetraoxa-11,17,41,47-tetrathia-14,44,61,62-tetrazaheptacyclo[55.3.1.127,31.04,9.019,24.034,39.049,54]dohexaconta-1(61),4,6,8,19,21,23,27(62),28,30,34,36,38,49,51,53,57,59-octadecaene-14,44-dicarboxylate?
ditert-butyl 3,25,33,55-tetraoxa-11,17,41,47-tetrathia-14,44,61,62-tetrazaheptacyclo[55.3.1.127,31.04,9.019,24.034,39.049,54]dohexaconta-1(61),4,6,8,19,21,23,27(62),28,30,34,36,38,49,51,53,57,59-octadecaene-14,44-dicarboxylate has a molecular weight of 1105.52 g/mol, XLogP of 13.91, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3,25,33,55-tetraoxa-11,17,41,47-tetrathia-14,44,61,62-tetrazaheptacyclo[55.3.1.127,31.04,9.019,24.034,39.049,54]dohexaconta-1(61),4,6,8,19,21,23,27(62),28,30,34,36,38,49,51,53,57,59-octadecaene-14,44-dicarboxylate is sourced from PubChem (CID 139136066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).