37,38,39,40,41,42-hexahexoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid

C78H108O24S6 — CID 11297913

IUPAC37,38,39,40,41,42-hexahexoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid
SMILESCCCCCCOc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1OCCCCCC)Cc1cc(S(=O)(=O)O)cc(c1OCCCCCC)Cc1cc(S(=O)(=O)O)cc(c1OCCCCCC)Cc1cc(S(=O)(=O)O)cc(c1OCCCCCC)Cc1cc(S(=O)(=O)O)cc(c1OCCCCCC)C2
InChIInChI=1S/C78H108O24S6/c1-7-13-19-25-31-97-73-55-37-57-45-68(104(82,83)84)47-59(74(57)98-32-26-20-14-8-2)39-61-49-70(106(88,89)90)51-63(76(61)100-34-28-22-16-10-4)41-65-53-72(108(94,95)96)54-66(78(65)102-36-30-24-18-12-6)42-64-52-71(107(91,92)93)50-62(77(64)101-35-29-23-17-11-5)40-60-48-69(105(85,86)87)46-58(75(60)99-33-27-21-15-9-3)38-56(73)44-67(43-55)103(79,80)81/h43-54H,7-42H2,1-6H3,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)
InChIKeyJTZXWLHAKGIYPG-UHFFFAOYSA-N
MW1622.10 g/mol
LogP16.78
Rot. Bonds42

About 37,38,39,40,41,42-hexahexoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid

37,38,39,40,41,42-hexahexoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid (PubChem CID 11297913) has the molecular formula C78H108O24S6 and a molecular weight of 1622.10 g/mol. Its IUPAC name is 37,38,39,40,41,42-hexahexoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid.

Molecular Properties

Compound Name37,38,39,40,41,42-hexahexoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid
PubChem CID11297913
Molecular FormulaC78H108O24S6
Molecular Weight1622.10 g/mol
Exact Mass1620.56
IUPAC Name37,38,39,40,41,42-hexahexoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid
SMILESCCCCCCOc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1OCCCCCC)Cc1cc(S(=O)(=O)O)cc(c1OCCCCCC)Cc1cc(S(=O)(=O)O)cc(c1OCCCCCC)Cc1cc(S(=O)(=O)O)cc(c1OCCCCCC)Cc1cc(S(=O)(=O)O)cc(c1OCCCCCC)C2
InChIInChI=1S/C78H108O24S6/c1-7-13-19-25-31-97-73-55-37-57-45-68(104(82,83)84)47-59(74(57)98-32-26-20-14-8-2)39-61-49-70(106(88,89)90)51-63(76(61)100-34-28-22-16-10-4)41-65-53-72(108(94,95)96)54-66(78(65)102-36-30-24-18-12-6)42-64-52-71(107(91,92)93)50-62(77(64)101-35-29-23-17-11-5)40-60-48-69(105(85,86)87)46-58(75(60)99-33-27-21-15-9-3)38-56(73)44-67(43-55)103(79,80)81/h43-54H,7-42H2,1-6H3,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)
InChIKeyJTZXWLHAKGIYPG-UHFFFAOYSA-N
XLogP16.78
TPSA381.60 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds42
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001622.10
LogP ≤ 516.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 37,38,39,40,41,42-hexahexoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 37,38,39,40,41,42-hexahexoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid?
The IUPAC name of 37,38,39,40,41,42-hexahexoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid (CID 11297913) is 37,38,39,40,41,42-hexahexoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid.
What is the SMILES notation for 37,38,39,40,41,42-hexahexoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid?
The canonical SMILES for 37,38,39,40,41,42-hexahexoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid is CCCCCCOc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1OCCCCCC)Cc1cc(S(=O)(=O)O)cc(c1OCCCCCC)Cc1cc(S(=O)(=O)O)cc(c1OCCCCCC)Cc1cc(S(=O)(=O)O)cc(c1OCCCCCC)Cc1cc(S(=O)(=O)O)cc(c1OCCCCCC)C2.
What is the InChIKey of 37,38,39,40,41,42-hexahexoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid?
The InChIKey is JTZXWLHAKGIYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H108O24S6/c1-7-13-19-25-31-97-73-55-37-57-45-68(104(82,83)84)47-59(74(57)98-32-26-20-14-8-2)39-61-49-70(106(88,89)90)51-63(76(61)100-34-28-22-16-10-4)41-65-53-72(108(94,95)96)54-66(78(65)102-36-30-24-18-12-6)42-64-52-71(107(91,92)93)50-62(77(64)101-35-29-23-17-11-5)40-60-48-69(105(85,86)87)46-58(75(60)99-33-27-21-15-9-3)38-56(73)44-67(43-55)103(79,80)81/h43-54H,7-42H2,1-6H3,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96).
What are the key properties of 37,38,39,40,41,42-hexahexoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid?
37,38,39,40,41,42-hexahexoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid has a molecular weight of 1622.10 g/mol, XLogP of 16.78, 42 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 37,38,39,40,41,42-hexahexoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid is sourced from PubChem (CID 11297913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).