22,28,34,39-tetratert-butyl-3,6,9,12,15,18-hexaoxa-25,31,36,42-tetrathiahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26(44),27,29,32,34,37,39,41(43)-dodecaene-43,44-diol

C50H66O8S4 — CID 11434531

IUPAC22,28,34,39-tetratert-butyl-3,6,9,12,15,18-hexaoxa-25,31,36,42-tetrathiahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26(44),27,29,32,34,37,39,41(43)-dodecaene-43,44-diol
SMILESCC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc3c1OCCOCCOCCOCCOCCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1O)S3)S2
InChIInChI=1S/C50H66O8S4/c1-47(2,3)31-23-35-43(51)36(24-31)60-40-28-34(50(10,11)12)30-42-46(40)58-22-20-56-18-16-54-14-13-53-15-17-55-19-21-57-45-39(59-35)27-33(49(7,8)9)29-41(45)61-37-25-32(48(4,5)6)26-38(62-42)44(37)52/h23-30,51-52H,13-22H2,1-12H3
InChIKeyUYGCJMPDDWKSMQ-UHFFFAOYSA-N
MW923.34 g/mol
LogP13.04
Rot. Bonds

About 22,28,34,39-tetratert-butyl-3,6,9,12,15,18-hexaoxa-25,31,36,42-tetrathiahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26(44),27,29,32,34,37,39,41(43)-dodecaene-43,44-diol

22,28,34,39-tetratert-butyl-3,6,9,12,15,18-hexaoxa-25,31,36,42-tetrathiahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26(44),27,29,32,34,37,39,41(43)-dodecaene-43,44-diol (PubChem CID 11434531) has the molecular formula C50H66O8S4 and a molecular weight of 923.34 g/mol. Its IUPAC name is 22,28,34,39-tetratert-butyl-3,6,9,12,15,18-hexaoxa-25,31,36,42-tetrathiahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26(44),27,29,32,34,37,39,41(43)-dodecaene-43,44-diol.

Molecular Properties

Compound Name22,28,34,39-tetratert-butyl-3,6,9,12,15,18-hexaoxa-25,31,36,42-tetrathiahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26(44),27,29,32,34,37,39,41(43)-dodecaene-43,44-diol
PubChem CID11434531
Molecular FormulaC50H66O8S4
Molecular Weight923.34 g/mol
Exact Mass922.36
IUPAC Name22,28,34,39-tetratert-butyl-3,6,9,12,15,18-hexaoxa-25,31,36,42-tetrathiahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26(44),27,29,32,34,37,39,41(43)-dodecaene-43,44-diol
SMILESCC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc3c1OCCOCCOCCOCCOCCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1O)S3)S2
InChIInChI=1S/C50H66O8S4/c1-47(2,3)31-23-35-43(51)36(24-31)60-40-28-34(50(10,11)12)30-42-46(40)58-22-20-56-18-16-54-14-13-53-15-17-55-19-21-57-45-39(59-35)27-33(49(7,8)9)29-41(45)61-37-25-32(48(4,5)6)26-38(62-42)44(37)52/h23-30,51-52H,13-22H2,1-12H3
InChIKeyUYGCJMPDDWKSMQ-UHFFFAOYSA-N
XLogP13.04
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.34
LogP ≤ 513.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 22,28,34,39-tetratert-butyl-3,6,9,12,15,18-hexaoxa-25,31,36,42-tetrathiahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26(44),27,29,32,34,37,39,41(43)-dodecaene-43,44-diol with MolForge

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Related Compounds

4-tert-Butylthiacalix(4)arene
CID 5242247
2,2',2'',2'''-((15,35,55,75-Tetra-tert-butyl-2,4,6,8-tetrathia-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-12,32,52,72-tetrayl)tetrakis(oxy))tetraacetic acid
CID 15423759
2-[[5,11,17,23-Tetratert-butyl-27-(carboxymethoxy)-26,28-dihydroxy-2,8,14,20-tetraoxo-2lambda4,8lambda4,14lambda4,20lambda4-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]acetic acid
CID 46233138
2-[[5,11,17,23-Tetratert-butyl-27-(1-carboxyethoxy)-26,28-dihydroxy-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]propanoic acid
CID 46233139
4-tert-Butylsulfonylcalix(4)arene
CID 11445832
Propan-2-one;5,11,17,23-tetratert-butyl-2,14-dimethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate)
CID 139092195
[5-Tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis[4-(fluoromethoxy)phenyl]sulfanium
CID 58830697
15,35,55,75-Tetra-tert-butyl-12,32,52,72-tetramethoxy-2,4,6,8-tetrathia-1,3,5,7(1,3)-tetrabenzenacyclooctaphane
CID 5242700
Agn-PC-0LP4U9
CID 5248766
3,9,29,35-Tetratert-butyl-13,16,19,22,25,39,42,45,48,51-decaoxa-6,32,53,54-tetrathiaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene
CID 5249687
19,25,45,51-Tetratert-butyl-3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1,16(21),17,19,23(28),24,26,42,44,46,49,51-dodecaene
CID 5249689
2-[[5,11,17,23-Tetratert-butyl-27-(cyanomethoxy)-26,28-dihydroxy-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]acetonitrile
CID 5255242

Frequently Asked Questions

What is the IUPAC name of 22,28,34,39-tetratert-butyl-3,6,9,12,15,18-hexaoxa-25,31,36,42-tetrathiahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26(44),27,29,32,34,37,39,41(43)-dodecaene-43,44-diol?
The IUPAC name of 22,28,34,39-tetratert-butyl-3,6,9,12,15,18-hexaoxa-25,31,36,42-tetrathiahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26(44),27,29,32,34,37,39,41(43)-dodecaene-43,44-diol (CID 11434531) is 22,28,34,39-tetratert-butyl-3,6,9,12,15,18-hexaoxa-25,31,36,42-tetrathiahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26(44),27,29,32,34,37,39,41(43)-dodecaene-43,44-diol.
What is the SMILES notation for 22,28,34,39-tetratert-butyl-3,6,9,12,15,18-hexaoxa-25,31,36,42-tetrathiahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26(44),27,29,32,34,37,39,41(43)-dodecaene-43,44-diol?
The canonical SMILES for 22,28,34,39-tetratert-butyl-3,6,9,12,15,18-hexaoxa-25,31,36,42-tetrathiahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26(44),27,29,32,34,37,39,41(43)-dodecaene-43,44-diol is CC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc3c1OCCOCCOCCOCCOCCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1O)S3)S2.
What is the InChIKey of 22,28,34,39-tetratert-butyl-3,6,9,12,15,18-hexaoxa-25,31,36,42-tetrathiahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26(44),27,29,32,34,37,39,41(43)-dodecaene-43,44-diol?
The InChIKey is UYGCJMPDDWKSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66O8S4/c1-47(2,3)31-23-35-43(51)36(24-31)60-40-28-34(50(10,11)12)30-42-46(40)58-22-20-56-18-16-54-14-13-53-15-17-55-19-21-57-45-39(59-35)27-33(49(7,8)9)29-41(45)61-37-25-32(48(4,5)6)26-38(62-42)44(37)52/h23-30,51-52H,13-22H2,1-12H3.
What are the key properties of 22,28,34,39-tetratert-butyl-3,6,9,12,15,18-hexaoxa-25,31,36,42-tetrathiahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26(44),27,29,32,34,37,39,41(43)-dodecaene-43,44-diol?
22,28,34,39-tetratert-butyl-3,6,9,12,15,18-hexaoxa-25,31,36,42-tetrathiahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26(44),27,29,32,34,37,39,41(43)-dodecaene-43,44-diol has a molecular weight of 923.34 g/mol, XLogP of 13.04, 0 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 22,28,34,39-tetratert-butyl-3,6,9,12,15,18-hexaoxa-25,31,36,42-tetrathiahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26(44),27,29,32,34,37,39,41(43)-dodecaene-43,44-diol is sourced from PubChem (CID 11434531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).