sodium 25,26,27,28-tetrahydroxy-11,17,23-trisulfopentacyclo[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-sulfonate

C28H23NaO16S4 — CID 23693104

IUPACsodium 25,26,27,28-tetrahydroxy-11,17,23-trisulfopentacyclo[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-sulfonate
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)C2.[Na+]
InChIInChI=1S/C28H24O16S4.Na/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35;/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);/q;+1/p-1
InChIKeyGZPNIEYNWYONCE-UHFFFAOYSA-M
MW766.73 g/mol
LogP-1.17
Rot. Bonds4

About sodium 25,26,27,28-tetrahydroxy-11,17,23-trisulfopentacyclo[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-sulfonate

sodium 25,26,27,28-tetrahydroxy-11,17,23-trisulfopentacyclo[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-sulfonate (PubChem CID 23693104) has the molecular formula C28H23NaO16S4 and a molecular weight of 766.73 g/mol. Its IUPAC name is sodium 25,26,27,28-tetrahydroxy-11,17,23-trisulfopentacyclo[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-sulfonate.

Molecular Properties

Compound Namesodium 25,26,27,28-tetrahydroxy-11,17,23-trisulfopentacyclo[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-sulfonate
PubChem CID23693104
Molecular FormulaC28H23NaO16S4
Molecular Weight766.73 g/mol
Exact Mass765.98
IUPAC Namesodium 25,26,27,28-tetrahydroxy-11,17,23-trisulfopentacyclo[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-sulfonate
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)C2.[Na+]
InChIInChI=1S/C28H24O16S4.Na/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35;/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);/q;+1/p-1
InChIKeyGZPNIEYNWYONCE-UHFFFAOYSA-M
XLogP-1.17
TPSA301.23 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.73
LogP ≤ 5-1.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze sodium 25,26,27,28-tetrahydroxy-11,17,23-trisulfopentacyclo[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-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 25,26,27,28-tetrahydroxy-11,17,23-trisulfopentacyclo[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-sulfonate?
The IUPAC name of sodium 25,26,27,28-tetrahydroxy-11,17,23-trisulfopentacyclo[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-sulfonate (CID 23693104) is sodium 25,26,27,28-tetrahydroxy-11,17,23-trisulfopentacyclo[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-sulfonate.
What is the SMILES notation for sodium 25,26,27,28-tetrahydroxy-11,17,23-trisulfopentacyclo[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-sulfonate?
The canonical SMILES for sodium 25,26,27,28-tetrahydroxy-11,17,23-trisulfopentacyclo[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-sulfonate 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)C2.[Na+].
What is the InChIKey of sodium 25,26,27,28-tetrahydroxy-11,17,23-trisulfopentacyclo[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-sulfonate?
The InChIKey is GZPNIEYNWYONCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H24O16S4.Na/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35;/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);/q;+1/p-1.
What are the key properties of sodium 25,26,27,28-tetrahydroxy-11,17,23-trisulfopentacyclo[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-sulfonate?
sodium 25,26,27,28-tetrahydroxy-11,17,23-trisulfopentacyclo[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-sulfonate has a molecular weight of 766.73 g/mol, XLogP of -1.17, 4 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 25,26,27,28-tetrahydroxy-11,17,23-trisulfopentacyclo[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-sulfonate is sourced from PubChem (CID 23693104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).