3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,22,25,28-tetraoxa-6,12,30,36-tetrathiahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,9,11(38),13,15,17,31,33,35(37)-dodecaene

C48H62O6S4 — CID 11193790

IUPAC3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,22,25,28-tetraoxa-6,12,30,36-tetrathiahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,9,11(38),13,15,17,31,33,35(37)-dodecaene
SMILESCOc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc3c1OCCOCCOCCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OC)S3)S2
InChIInChI=1S/C48H62O6S4/c1-45(2,3)29-21-33-41(49-13)34(22-29)56-38-26-32(48(10,11)12)28-40-44(38)54-20-18-52-16-15-51-17-19-53-43-37(55-33)25-31(47(7,8)9)27-39(43)57-35-23-30(46(4,5)6)24-36(58-40)42(35)50-14/h21-28H,15-20H2,1-14H3
InChIKeyYMTGHCAALWWUCS-UHFFFAOYSA-N
MW863.29 g/mol
LogP13.62
Rot. Bonds2

About 3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,22,25,28-tetraoxa-6,12,30,36-tetrathiahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,9,11(38),13,15,17,31,33,35(37)-dodecaene

3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,22,25,28-tetraoxa-6,12,30,36-tetrathiahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,9,11(38),13,15,17,31,33,35(37)-dodecaene (PubChem CID 11193790) has the molecular formula C48H62O6S4 and a molecular weight of 863.29 g/mol. Its IUPAC name is 3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,22,25,28-tetraoxa-6,12,30,36-tetrathiahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,9,11(38),13,15,17,31,33,35(37)-dodecaene.

Molecular Properties

Compound Name3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,22,25,28-tetraoxa-6,12,30,36-tetrathiahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,9,11(38),13,15,17,31,33,35(37)-dodecaene
PubChem CID11193790
Molecular FormulaC48H62O6S4
Molecular Weight863.29 g/mol
Exact Mass862.34
IUPAC Name3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,22,25,28-tetraoxa-6,12,30,36-tetrathiahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,9,11(38),13,15,17,31,33,35(37)-dodecaene
SMILESCOc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc3c1OCCOCCOCCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OC)S3)S2
InChIInChI=1S/C48H62O6S4/c1-45(2,3)29-21-33-41(49-13)34(22-29)56-38-26-32(48(10,11)12)28-40-44(38)54-20-18-52-16-15-51-17-19-53-43-37(55-33)25-31(47(7,8)9)27-39(43)57-35-23-30(46(4,5)6)24-36(58-40)42(35)50-14/h21-28H,15-20H2,1-14H3
InChIKeyYMTGHCAALWWUCS-UHFFFAOYSA-N
XLogP13.62
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.29
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,22,25,28-tetraoxa-6,12,30,36-tetrathiahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,9,11(38),13,15,17,31,33,35(37)-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,22,25,28-tetraoxa-6,12,30,36-tetrathiahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,9,11(38),13,15,17,31,33,35(37)-dodecaene?
The IUPAC name of 3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,22,25,28-tetraoxa-6,12,30,36-tetrathiahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,9,11(38),13,15,17,31,33,35(37)-dodecaene (CID 11193790) is 3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,22,25,28-tetraoxa-6,12,30,36-tetrathiahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,9,11(38),13,15,17,31,33,35(37)-dodecaene.
What is the SMILES notation for 3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,22,25,28-tetraoxa-6,12,30,36-tetrathiahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,9,11(38),13,15,17,31,33,35(37)-dodecaene?
The canonical SMILES for 3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,22,25,28-tetraoxa-6,12,30,36-tetrathiahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,9,11(38),13,15,17,31,33,35(37)-dodecaene is COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc3c1OCCOCCOCCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OC)S3)S2.
What is the InChIKey of 3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,22,25,28-tetraoxa-6,12,30,36-tetrathiahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,9,11(38),13,15,17,31,33,35(37)-dodecaene?
The InChIKey is YMTGHCAALWWUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62O6S4/c1-45(2,3)29-21-33-41(49-13)34(22-29)56-38-26-32(48(10,11)12)28-40-44(38)54-20-18-52-16-15-51-17-19-53-43-37(55-33)25-31(47(7,8)9)27-39(43)57-35-23-30(46(4,5)6)24-36(58-40)42(35)50-14/h21-28H,15-20H2,1-14H3.
What are the key properties of 3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,22,25,28-tetraoxa-6,12,30,36-tetrathiahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,9,11(38),13,15,17,31,33,35(37)-dodecaene?
3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,22,25,28-tetraoxa-6,12,30,36-tetrathiahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,9,11(38),13,15,17,31,33,35(37)-dodecaene has a molecular weight of 863.29 g/mol, XLogP of 13.62, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,22,25,28-tetraoxa-6,12,30,36-tetrathiahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,9,11(38),13,15,17,31,33,35(37)-dodecaene is sourced from PubChem (CID 11193790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).