tetrasodium;6,9,12,15,26,29,32,35-octaoxapentacyclo[34.4.0.05,40.016,21.020,25]tetraconta-1,3,5(40),16(21),17,19,22,24,36,38-decaene-2,19,22,39-tetrasulfonate

C32H32Na4O20S4 — CID 71512841

IUPACtetrasodium;6,9,12,15,26,29,32,35-octaoxapentacyclo[34.4.0.05,40.016,21.020,25]tetraconta-1,3,5(40),16(21),17,19,22,24,36,38-decaene-2,19,22,39-tetrasulfonate
SMILESO=S(=O)([O-])c1ccc2c3c(S(=O)(=O)[O-])ccc(c13)OCCOCCOCCOc1ccc(S(=O)(=O)[O-])c3c(ccc(S(=O)(=O)[O-])c13)OCCOCCOCCO2.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C32H36O20S4.4Na/c33-53(34,35)25-5-1-21-29-26(54(36,37)38)6-2-22(30(25)29)50-18-14-47-11-12-48-16-20-52-24-4-8-27(55(39,40)41)31-23(3-7-28(32(24)31)56(42,43)44)51-19-15-46-10-9-45-13-17-49-21;;;;/h1-8H,9-20H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);;;;/q;4*+1/p-4
InChIKeyKRKAJHHYZVGEJP-UHFFFAOYSA-J
MW956.82 g/mol
LogP-11.08
Rot. Bonds4

About tetrasodium;6,9,12,15,26,29,32,35-octaoxapentacyclo[34.4.0.05,40.016,21.020,25]tetraconta-1,3,5(40),16(21),17,19,22,24,36,38-decaene-2,19,22,39-tetrasulfonate

tetrasodium;6,9,12,15,26,29,32,35-octaoxapentacyclo[34.4.0.05,40.016,21.020,25]tetraconta-1,3,5(40),16(21),17,19,22,24,36,38-decaene-2,19,22,39-tetrasulfonate (PubChem CID 71512841) has the molecular formula C32H32Na4O20S4 and a molecular weight of 956.82 g/mol. Its IUPAC name is tetrasodium;6,9,12,15,26,29,32,35-octaoxapentacyclo[34.4.0.05,40.016,21.020,25]tetraconta-1,3,5(40),16(21),17,19,22,24,36,38-decaene-2,19,22,39-tetrasulfonate.

Molecular Properties

Compound Nametetrasodium;6,9,12,15,26,29,32,35-octaoxapentacyclo[34.4.0.05,40.016,21.020,25]tetraconta-1,3,5(40),16(21),17,19,22,24,36,38-decaene-2,19,22,39-tetrasulfonate
PubChem CID71512841
Molecular FormulaC32H32Na4O20S4
Molecular Weight956.82 g/mol
Exact Mass956.00
IUPAC Nametetrasodium;6,9,12,15,26,29,32,35-octaoxapentacyclo[34.4.0.05,40.016,21.020,25]tetraconta-1,3,5(40),16(21),17,19,22,24,36,38-decaene-2,19,22,39-tetrasulfonate
SMILESO=S(=O)([O-])c1ccc2c3c(S(=O)(=O)[O-])ccc(c13)OCCOCCOCCOc1ccc(S(=O)(=O)[O-])c3c(ccc(S(=O)(=O)[O-])c13)OCCOCCOCCO2.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C32H36O20S4.4Na/c33-53(34,35)25-5-1-21-29-26(54(36,37)38)6-2-22(30(25)29)50-18-14-47-11-12-48-16-20-52-24-4-8-27(55(39,40)41)31-23(3-7-28(32(24)31)56(42,43)44)51-19-15-46-10-9-45-13-17-49-21;;;;/h1-8H,9-20H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);;;;/q;4*+1/p-4
InChIKeyKRKAJHHYZVGEJP-UHFFFAOYSA-J
XLogP-11.08
TPSA302.64 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.82
LogP ≤ 5-11.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze tetrasodium;6,9,12,15,26,29,32,35-octaoxapentacyclo[34.4.0.05,40.016,21.020,25]tetraconta-1,3,5(40),16(21),17,19,22,24,36,38-decaene-2,19,22,39-tetrasulfonate with MolForge

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Related Compounds

2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene-11,12,24-trisulfonic acid
CID 4564160
4,7,10,14,17,20-hexaoxatricyclo[11.7.0.03,11]icosa-1(13),2,11-triene
CID 176853377
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate
CID 20583456
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 6922950
29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-diol
CID 13273773
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562

Frequently Asked Questions

What is the IUPAC name of tetrasodium;6,9,12,15,26,29,32,35-octaoxapentacyclo[34.4.0.05,40.016,21.020,25]tetraconta-1,3,5(40),16(21),17,19,22,24,36,38-decaene-2,19,22,39-tetrasulfonate?
The IUPAC name of tetrasodium;6,9,12,15,26,29,32,35-octaoxapentacyclo[34.4.0.05,40.016,21.020,25]tetraconta-1,3,5(40),16(21),17,19,22,24,36,38-decaene-2,19,22,39-tetrasulfonate (CID 71512841) is tetrasodium;6,9,12,15,26,29,32,35-octaoxapentacyclo[34.4.0.05,40.016,21.020,25]tetraconta-1,3,5(40),16(21),17,19,22,24,36,38-decaene-2,19,22,39-tetrasulfonate.
What is the SMILES notation for tetrasodium;6,9,12,15,26,29,32,35-octaoxapentacyclo[34.4.0.05,40.016,21.020,25]tetraconta-1,3,5(40),16(21),17,19,22,24,36,38-decaene-2,19,22,39-tetrasulfonate?
The canonical SMILES for tetrasodium;6,9,12,15,26,29,32,35-octaoxapentacyclo[34.4.0.05,40.016,21.020,25]tetraconta-1,3,5(40),16(21),17,19,22,24,36,38-decaene-2,19,22,39-tetrasulfonate is O=S(=O)([O-])c1ccc2c3c(S(=O)(=O)[O-])ccc(c13)OCCOCCOCCOc1ccc(S(=O)(=O)[O-])c3c(ccc(S(=O)(=O)[O-])c13)OCCOCCOCCO2.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;6,9,12,15,26,29,32,35-octaoxapentacyclo[34.4.0.05,40.016,21.020,25]tetraconta-1,3,5(40),16(21),17,19,22,24,36,38-decaene-2,19,22,39-tetrasulfonate?
The InChIKey is KRKAJHHYZVGEJP-UHFFFAOYSA-J. The full InChI is InChI=1S/C32H36O20S4.4Na/c33-53(34,35)25-5-1-21-29-26(54(36,37)38)6-2-22(30(25)29)50-18-14-47-11-12-48-16-20-52-24-4-8-27(55(39,40)41)31-23(3-7-28(32(24)31)56(42,43)44)51-19-15-46-10-9-45-13-17-49-21;;;;/h1-8H,9-20H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;6,9,12,15,26,29,32,35-octaoxapentacyclo[34.4.0.05,40.016,21.020,25]tetraconta-1,3,5(40),16(21),17,19,22,24,36,38-decaene-2,19,22,39-tetrasulfonate?
tetrasodium;6,9,12,15,26,29,32,35-octaoxapentacyclo[34.4.0.05,40.016,21.020,25]tetraconta-1,3,5(40),16(21),17,19,22,24,36,38-decaene-2,19,22,39-tetrasulfonate has a molecular weight of 956.82 g/mol, XLogP of -11.08, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;6,9,12,15,26,29,32,35-octaoxapentacyclo[34.4.0.05,40.016,21.020,25]tetraconta-1,3,5(40),16(21),17,19,22,24,36,38-decaene-2,19,22,39-tetrasulfonate is sourced from PubChem (CID 71512841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).