3,9,15,21-tetratert-butyl-25,28,31,34-tetraoxa-6,12,18,36-tetrathiahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1,3,5(35),7,9,11(38),13(37),14,16,19(24),20,22-dodecaene-37,38-diol

C46H58O6S4 — CID 10898154

IUPAC3,9,15,21-tetratert-butyl-25,28,31,34-tetraoxa-6,12,18,36-tetrathiahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1,3,5(35),7,9,11(38),13(37),14,16,19(24),20,22-dodecaene-37,38-diol
SMILESCC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc3c1OCCOCCOCCOc1c(cc(C(C)(C)C)cc1S3)Sc1cc(C(C)(C)C)cc(c1O)S2
InChIInChI=1S/C46H58O6S4/c1-43(2,3)27-19-31-39(47)33(21-27)54-35-23-29(45(7,8)9)25-37-41(35)51-17-15-49-13-14-50-16-18-52-42-36(24-30(46(10,11)12)26-38(42)56-37)55-34-22-28(44(4,5)6)20-32(53-31)40(34)48/h19-26,47-48H,13-18H2,1-12H3
InChIKeyTWFHCYFKSITYHN-UHFFFAOYSA-N
MW835.23 g/mol
LogP13.01
Rot. Bonds

About 3,9,15,21-tetratert-butyl-25,28,31,34-tetraoxa-6,12,18,36-tetrathiahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1,3,5(35),7,9,11(38),13(37),14,16,19(24),20,22-dodecaene-37,38-diol

3,9,15,21-tetratert-butyl-25,28,31,34-tetraoxa-6,12,18,36-tetrathiahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1,3,5(35),7,9,11(38),13(37),14,16,19(24),20,22-dodecaene-37,38-diol (PubChem CID 10898154) has the molecular formula C46H58O6S4 and a molecular weight of 835.23 g/mol. Its IUPAC name is 3,9,15,21-tetratert-butyl-25,28,31,34-tetraoxa-6,12,18,36-tetrathiahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1,3,5(35),7,9,11(38),13(37),14,16,19(24),20,22-dodecaene-37,38-diol.

Molecular Properties

Compound Name3,9,15,21-tetratert-butyl-25,28,31,34-tetraoxa-6,12,18,36-tetrathiahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1,3,5(35),7,9,11(38),13(37),14,16,19(24),20,22-dodecaene-37,38-diol
PubChem CID10898154
Molecular FormulaC46H58O6S4
Molecular Weight835.23 g/mol
Exact Mass834.31
IUPAC Name3,9,15,21-tetratert-butyl-25,28,31,34-tetraoxa-6,12,18,36-tetrathiahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1,3,5(35),7,9,11(38),13(37),14,16,19(24),20,22-dodecaene-37,38-diol
SMILESCC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc3c1OCCOCCOCCOc1c(cc(C(C)(C)C)cc1S3)Sc1cc(C(C)(C)C)cc(c1O)S2
InChIInChI=1S/C46H58O6S4/c1-43(2,3)27-19-31-39(47)33(21-27)54-35-23-29(45(7,8)9)25-37-41(35)51-17-15-49-13-14-50-16-18-52-42-36(24-30(46(10,11)12)26-38(42)56-37)55-34-22-28(44(4,5)6)20-32(53-31)40(34)48/h19-26,47-48H,13-18H2,1-12H3
InChIKeyTWFHCYFKSITYHN-UHFFFAOYSA-N
XLogP13.01
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.23
LogP ≤ 513.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3,9,15,21-tetratert-butyl-25,28,31,34-tetraoxa-6,12,18,36-tetrathiahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1,3,5(35),7,9,11(38),13(37),14,16,19(24),20,22-dodecaene-37,38-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,9,15,21-tetratert-butyl-25,28,31,34-tetraoxa-6,12,18,36-tetrathiahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1,3,5(35),7,9,11(38),13(37),14,16,19(24),20,22-dodecaene-37,38-diol?
The IUPAC name of 3,9,15,21-tetratert-butyl-25,28,31,34-tetraoxa-6,12,18,36-tetrathiahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1,3,5(35),7,9,11(38),13(37),14,16,19(24),20,22-dodecaene-37,38-diol (CID 10898154) is 3,9,15,21-tetratert-butyl-25,28,31,34-tetraoxa-6,12,18,36-tetrathiahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1,3,5(35),7,9,11(38),13(37),14,16,19(24),20,22-dodecaene-37,38-diol.
What is the SMILES notation for 3,9,15,21-tetratert-butyl-25,28,31,34-tetraoxa-6,12,18,36-tetrathiahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1,3,5(35),7,9,11(38),13(37),14,16,19(24),20,22-dodecaene-37,38-diol?
The canonical SMILES for 3,9,15,21-tetratert-butyl-25,28,31,34-tetraoxa-6,12,18,36-tetrathiahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1,3,5(35),7,9,11(38),13(37),14,16,19(24),20,22-dodecaene-37,38-diol is CC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc3c1OCCOCCOCCOc1c(cc(C(C)(C)C)cc1S3)Sc1cc(C(C)(C)C)cc(c1O)S2.
What is the InChIKey of 3,9,15,21-tetratert-butyl-25,28,31,34-tetraoxa-6,12,18,36-tetrathiahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1,3,5(35),7,9,11(38),13(37),14,16,19(24),20,22-dodecaene-37,38-diol?
The InChIKey is TWFHCYFKSITYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58O6S4/c1-43(2,3)27-19-31-39(47)33(21-27)54-35-23-29(45(7,8)9)25-37-41(35)51-17-15-49-13-14-50-16-18-52-42-36(24-30(46(10,11)12)26-38(42)56-37)55-34-22-28(44(4,5)6)20-32(53-31)40(34)48/h19-26,47-48H,13-18H2,1-12H3.
What are the key properties of 3,9,15,21-tetratert-butyl-25,28,31,34-tetraoxa-6,12,18,36-tetrathiahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1,3,5(35),7,9,11(38),13(37),14,16,19(24),20,22-dodecaene-37,38-diol?
3,9,15,21-tetratert-butyl-25,28,31,34-tetraoxa-6,12,18,36-tetrathiahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1,3,5(35),7,9,11(38),13(37),14,16,19(24),20,22-dodecaene-37,38-diol has a molecular weight of 835.23 g/mol, XLogP of 13.01, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,15,21-tetratert-butyl-25,28,31,34-tetraoxa-6,12,18,36-tetrathiahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1,3,5(35),7,9,11(38),13(37),14,16,19(24),20,22-dodecaene-37,38-diol is sourced from PubChem (CID 10898154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).