tetrasodium;25,26,27,28-tetrahydroxypentacyclo[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-tetracarboxylate

C32H20Na4O12 — CID 71594022

IUPACtetrasodium;25,26,27,28-tetrahydroxypentacyclo[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-tetracarboxylate
SMILESO=C([O-])c1cc2c(O)c(c1)Cc1cc(C(=O)[O-])cc(c1O)Cc1cc(C(=O)[O-])cc(c1O)Cc1cc(C(=O)[O-])cc(c1O)C2.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C32H24O12.4Na/c33-25-13-1-14-6-22(30(39)40)8-16(26(14)34)3-18-10-24(32(43)44)12-20(28(18)36)4-19-11-23(31(41)42)9-17(27(19)35)2-15(25)7-21(5-13)29(37)38;;;;/h5-12,33-36H,1-4H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44);;;;/q;4*+1/p-4
InChIKeyJWVPLHFTZSBBFZ-UHFFFAOYSA-J
MW688.46 g/mol
LogP-13.34
Rot. Bonds4

About tetrasodium;25,26,27,28-tetrahydroxypentacyclo[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-tetracarboxylate

tetrasodium;25,26,27,28-tetrahydroxypentacyclo[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-tetracarboxylate (PubChem CID 71594022) has the molecular formula C32H20Na4O12 and a molecular weight of 688.46 g/mol. Its IUPAC name is tetrasodium;25,26,27,28-tetrahydroxypentacyclo[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-tetracarboxylate.

Molecular Properties

Compound Nametetrasodium;25,26,27,28-tetrahydroxypentacyclo[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-tetracarboxylate
PubChem CID71594022
Molecular FormulaC32H20Na4O12
Molecular Weight688.46 g/mol
Exact Mass688.05
IUPAC Nametetrasodium;25,26,27,28-tetrahydroxypentacyclo[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-tetracarboxylate
SMILESO=C([O-])c1cc2c(O)c(c1)Cc1cc(C(=O)[O-])cc(c1O)Cc1cc(C(=O)[O-])cc(c1O)Cc1cc(C(=O)[O-])cc(c1O)C2.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C32H24O12.4Na/c33-25-13-1-14-6-22(30(39)40)8-16(26(14)34)3-18-10-24(32(43)44)12-20(28(18)36)4-19-11-23(31(41)42)9-17(27(19)35)2-15(25)7-21(5-13)29(37)38;;;;/h5-12,33-36H,1-4H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44);;;;/q;4*+1/p-4
InChIKeyJWVPLHFTZSBBFZ-UHFFFAOYSA-J
XLogP-13.34
TPSA241.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.46
LogP ≤ 5-13.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze tetrasodium;25,26,27,28-tetrahydroxypentacyclo[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-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;25,26,27,28-tetrahydroxypentacyclo[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-tetracarboxylate?
The IUPAC name of tetrasodium;25,26,27,28-tetrahydroxypentacyclo[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-tetracarboxylate (CID 71594022) is tetrasodium;25,26,27,28-tetrahydroxypentacyclo[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-tetracarboxylate.
What is the SMILES notation for tetrasodium;25,26,27,28-tetrahydroxypentacyclo[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-tetracarboxylate?
The canonical SMILES for tetrasodium;25,26,27,28-tetrahydroxypentacyclo[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-tetracarboxylate is O=C([O-])c1cc2c(O)c(c1)Cc1cc(C(=O)[O-])cc(c1O)Cc1cc(C(=O)[O-])cc(c1O)Cc1cc(C(=O)[O-])cc(c1O)C2.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;25,26,27,28-tetrahydroxypentacyclo[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-tetracarboxylate?
The InChIKey is JWVPLHFTZSBBFZ-UHFFFAOYSA-J. The full InChI is InChI=1S/C32H24O12.4Na/c33-25-13-1-14-6-22(30(39)40)8-16(26(14)34)3-18-10-24(32(43)44)12-20(28(18)36)4-19-11-23(31(41)42)9-17(27(19)35)2-15(25)7-21(5-13)29(37)38;;;;/h5-12,33-36H,1-4H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;25,26,27,28-tetrahydroxypentacyclo[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-tetracarboxylate?
tetrasodium;25,26,27,28-tetrahydroxypentacyclo[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-tetracarboxylate has a molecular weight of 688.46 g/mol, XLogP of -13.34, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;25,26,27,28-tetrahydroxypentacyclo[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-tetracarboxylate is sourced from PubChem (CID 71594022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).