37,38,39,40,41,42-hexahydroxy-35-hydroxysulfanylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaene-5,11,17,23,29-pentasulfonic acid

C42H36O22S6 — CID 138738610

IUPAC37,38,39,40,41,42-hexahydroxy-35-hydroxysulfanylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaene-5,11,17,23,29-pentasulfonic acid
SMILESO=S(=O)(O)c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(SO)cc(c1O)C2
InChIInChI=1S/C42H36O22S6/c43-37-19-1-21-9-32(66(50,51)52)11-23(38(21)44)3-25-13-34(68(56,57)58)15-27(40(25)46)5-29-17-36(70(62,63)64)18-30(42(29)48)6-28-16-35(69(59,60)61)14-26(41(28)47)4-24-12-33(67(53,54)55)10-22(39(24)45)2-20(37)8-31(7-19)65-49/h7-18,43-49H,1-6H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)
InChIKeyMTZMNTHMCMJIBR-UHFFFAOYSA-N
MW1085.13 g/mol
LogP4.58
Rot. Bonds6

About 37,38,39,40,41,42-hexahydroxy-35-hydroxysulfanylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaene-5,11,17,23,29-pentasulfonic acid

37,38,39,40,41,42-hexahydroxy-35-hydroxysulfanylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaene-5,11,17,23,29-pentasulfonic acid (PubChem CID 138738610) has the molecular formula C42H36O22S6 and a molecular weight of 1085.13 g/mol. Its IUPAC name is 37,38,39,40,41,42-hexahydroxy-35-hydroxysulfanylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaene-5,11,17,23,29-pentasulfonic acid.

Molecular Properties

Compound Name37,38,39,40,41,42-hexahydroxy-35-hydroxysulfanylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaene-5,11,17,23,29-pentasulfonic acid
PubChem CID138738610
Molecular FormulaC42H36O22S6
Molecular Weight1085.13 g/mol
Exact Mass1084.00
IUPAC Name37,38,39,40,41,42-hexahydroxy-35-hydroxysulfanylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaene-5,11,17,23,29-pentasulfonic acid
SMILESO=S(=O)(O)c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(SO)cc(c1O)C2
InChIInChI=1S/C42H36O22S6/c43-37-19-1-21-9-32(66(50,51)52)11-23(38(21)44)3-25-13-34(68(56,57)58)15-27(40(25)46)5-29-17-36(70(62,63)64)18-30(42(29)48)6-28-16-35(69(59,60)61)14-26(41(28)47)4-24-12-33(67(53,54)55)10-22(39(24)45)2-20(37)8-31(7-19)65-49/h7-18,43-49H,1-6H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)
InChIKeyMTZMNTHMCMJIBR-UHFFFAOYSA-N
XLogP4.58
TPSA413.46 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.13
LogP ≤ 54.58
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 37,38,39,40,41,42-hexahydroxy-35-hydroxysulfanylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaene-5,11,17,23,29-pentasulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 37,38,39,40,41,42-hexahydroxy-35-hydroxysulfanylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaene-5,11,17,23,29-pentasulfonic acid?
The IUPAC name of 37,38,39,40,41,42-hexahydroxy-35-hydroxysulfanylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaene-5,11,17,23,29-pentasulfonic acid (CID 138738610) is 37,38,39,40,41,42-hexahydroxy-35-hydroxysulfanylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaene-5,11,17,23,29-pentasulfonic acid.
What is the SMILES notation for 37,38,39,40,41,42-hexahydroxy-35-hydroxysulfanylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaene-5,11,17,23,29-pentasulfonic acid?
The canonical SMILES for 37,38,39,40,41,42-hexahydroxy-35-hydroxysulfanylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaene-5,11,17,23,29-pentasulfonic acid is O=S(=O)(O)c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(SO)cc(c1O)C2.
What is the InChIKey of 37,38,39,40,41,42-hexahydroxy-35-hydroxysulfanylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaene-5,11,17,23,29-pentasulfonic acid?
The InChIKey is MTZMNTHMCMJIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36O22S6/c43-37-19-1-21-9-32(66(50,51)52)11-23(38(21)44)3-25-13-34(68(56,57)58)15-27(40(25)46)5-29-17-36(70(62,63)64)18-30(42(29)48)6-28-16-35(69(59,60)61)14-26(41(28)47)4-24-12-33(67(53,54)55)10-22(39(24)45)2-20(37)8-31(7-19)65-49/h7-18,43-49H,1-6H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64).
What are the key properties of 37,38,39,40,41,42-hexahydroxy-35-hydroxysulfanylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaene-5,11,17,23,29-pentasulfonic acid?
37,38,39,40,41,42-hexahydroxy-35-hydroxysulfanylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaene-5,11,17,23,29-pentasulfonic acid has a molecular weight of 1085.13 g/mol, XLogP of 4.58, 6 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 37,38,39,40,41,42-hexahydroxy-35-hydroxysulfanylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaene-5,11,17,23,29-pentasulfonic acid is sourced from PubChem (CID 138738610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).