2-[(38,39,40,41,42-pentaoxido-5,11,17,23,29,35-hexasulfo-37-heptacyclo[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-octadecaenyl)oxy]acetate

C44H32O26S6-6 — CID 102085379

IUPAC2-[(38,39,40,41,42-pentaoxido-5,11,17,23,29,35-hexasulfo-37-heptacyclo[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-octadecaenyl)oxy]acetate
SMILESO=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])C2
InChIInChI=1S/C44H38O26S6/c45-38(46)19-70-44-30-5-28-15-35(74(61,62)63)13-26(42(28)50)3-24-11-33(72(55,56)57)9-22(40(24)48)1-20-7-32(71(52,53)54)8-21(39(20)47)2-23-10-34(73(58,59)60)12-25(41(23)49)4-27-14-36(75(64,65)66)16-29(43(27)51)6-31(44)18-37(17-30)76(67,68)69/h7-18,47-51H,1-6,19H2,(H,45,46)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/p-6
InChIKeyJXLSDVPUYOTZDQ-UHFFFAOYSA-H
MW1169.12 g/mol
LogP-1.48
Rot. Bonds9

About 2-[(38,39,40,41,42-pentaoxido-5,11,17,23,29,35-hexasulfo-37-heptacyclo[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-octadecaenyl)oxy]acetate

2-[(38,39,40,41,42-pentaoxido-5,11,17,23,29,35-hexasulfo-37-heptacyclo[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-octadecaenyl)oxy]acetate (PubChem CID 102085379) has the molecular formula C44H32O26S6-6 and a molecular weight of 1169.12 g/mol. Its IUPAC name is 2-[(38,39,40,41,42-pentaoxido-5,11,17,23,29,35-hexasulfo-37-heptacyclo[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-octadecaenyl)oxy]acetate.

Molecular Properties

Compound Name2-[(38,39,40,41,42-pentaoxido-5,11,17,23,29,35-hexasulfo-37-heptacyclo[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-octadecaenyl)oxy]acetate
PubChem CID102085379
Molecular FormulaC44H32O26S6-6
Molecular Weight1169.12 g/mol
Exact Mass1167.95
IUPAC Name2-[(38,39,40,41,42-pentaoxido-5,11,17,23,29,35-hexasulfo-37-heptacyclo[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-octadecaenyl)oxy]acetate
SMILESO=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])C2
InChIInChI=1S/C44H38O26S6/c45-38(46)19-70-44-30-5-28-15-35(74(61,62)63)13-26(42(28)50)3-24-11-33(72(55,56)57)9-22(40(24)48)1-20-7-32(71(52,53)54)8-21(39(20)47)2-23-10-34(73(58,59)60)12-25(41(23)49)4-27-14-36(75(64,65)66)16-29(43(27)51)6-31(44)18-37(17-30)76(67,68)69/h7-18,47-51H,1-6,19H2,(H,45,46)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/p-6
InChIKeyJXLSDVPUYOTZDQ-UHFFFAOYSA-H
XLogP-1.48
TPSA490.88 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.12
LogP ≤ 5-1.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[(38,39,40,41,42-pentaoxido-5,11,17,23,29,35-hexasulfo-37-heptacyclo[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-octadecaenyl)oxy]acetate with MolForge

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Related Compounds

26,27,30,31-tetraoxo-5,11,17,23-tetrasulfopentacyclo[19.3.2.23,7.29,13.215,19]dotriaconta-1(25),3(32),4,6,9,11,13(29),15(28),16,18,21,23-dodecaene-25,28,29,32-tetrolate
CID 102426943
2-[[26,27,28-trihydroxy-11,23-bis(2-phenylethyl)-5,17-disulfo-25-pentacyclo[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-dodecaenyl]oxy]acetic acid
CID 161369798
25,26,28-trihydroxy-11,23-dimethyl-27-[2-(methylsulfanylamino)-2-oxoethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,17-disulfonic acid
CID 126608760
25,27-bis(2-ethoxyethoxy)-26,28-dihydroxypentacyclo[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-dodecaene-5,11,17,23-tetrasulfonic acid
CID 11804038
25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid
CID 73357198
potassium 3,5-disulfobenzoate
CID 163417377
9,10-dihydroanthracene-2,6-disulfonic acid
CID 21114729
CID 88515722
CID 88515722
27-(carboxymethoxy)-26,28-dihydroxy-5,17-dimethyl-11,23-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-olate;ethane;methane
CID 157361496
27-(2-amino-2-oxoethoxy)-26,28-dihydroxy-5,23-dimethyl-11,17-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-olate;ethane;methane
CID 159048717
tetrasodium;25,26,27,28-tetrapropoxypentacyclo[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-dodecaene-5,11,17,23-tetrasulfonate
CID 132546783
25,27,28-trihydroxy-26-methoxy-17-methylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11-disulfonic acid
CID 164842608

Frequently Asked Questions

What is the IUPAC name of 2-[(38,39,40,41,42-pentaoxido-5,11,17,23,29,35-hexasulfo-37-heptacyclo[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-octadecaenyl)oxy]acetate?
The IUPAC name of 2-[(38,39,40,41,42-pentaoxido-5,11,17,23,29,35-hexasulfo-37-heptacyclo[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-octadecaenyl)oxy]acetate (CID 102085379) is 2-[(38,39,40,41,42-pentaoxido-5,11,17,23,29,35-hexasulfo-37-heptacyclo[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-octadecaenyl)oxy]acetate.
What is the SMILES notation for 2-[(38,39,40,41,42-pentaoxido-5,11,17,23,29,35-hexasulfo-37-heptacyclo[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-octadecaenyl)oxy]acetate?
The canonical SMILES for 2-[(38,39,40,41,42-pentaoxido-5,11,17,23,29,35-hexasulfo-37-heptacyclo[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-octadecaenyl)oxy]acetate is O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])C2.
What is the InChIKey of 2-[(38,39,40,41,42-pentaoxido-5,11,17,23,29,35-hexasulfo-37-heptacyclo[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-octadecaenyl)oxy]acetate?
The InChIKey is JXLSDVPUYOTZDQ-UHFFFAOYSA-H. The full InChI is InChI=1S/C44H38O26S6/c45-38(46)19-70-44-30-5-28-15-35(74(61,62)63)13-26(42(28)50)3-24-11-33(72(55,56)57)9-22(40(24)48)1-20-7-32(71(52,53)54)8-21(39(20)47)2-23-10-34(73(58,59)60)12-25(41(23)49)4-27-14-36(75(64,65)66)16-29(43(27)51)6-31(44)18-37(17-30)76(67,68)69/h7-18,47-51H,1-6,19H2,(H,45,46)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/p-6.
What are the key properties of 2-[(38,39,40,41,42-pentaoxido-5,11,17,23,29,35-hexasulfo-37-heptacyclo[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-octadecaenyl)oxy]acetate?
2-[(38,39,40,41,42-pentaoxido-5,11,17,23,29,35-hexasulfo-37-heptacyclo[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-octadecaenyl)oxy]acetate has a molecular weight of 1169.12 g/mol, XLogP of -1.48, 9 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(38,39,40,41,42-pentaoxido-5,11,17,23,29,35-hexasulfo-37-heptacyclo[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-octadecaenyl)oxy]acetate is sourced from PubChem (CID 102085379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).