CID 158428918

C46H61B2NaO18S2-2 — CID 158428918

IUPAC—
SMILESCC(C)(C)c1cc(C(C(O)C(c2cc(O)c(O)c(O)c2)S(=O)(=O)[O-])C(C)(C)C)c(O)cc1O.CC(C)(C)c1cc2c(cc1O)OC(c1cc(O)c(O)c(O)c1)C(O)C2C(C)(C)C.O=S([O-])[O-].[B].[B].[Na+]
InChIInChI=1S/C23H32O9S.C23H30O6.2B.Na.H2O3S/c1-22(2,3)13-9-12(14(24)10-15(13)25)18(23(4,5)6)20(29)21(33(30,31)32)11-7-16(26)19(28)17(27)8-11;1-22(2,3)13-9-12-17(10-14(13)24)29-21(20(28)18(12)23(4,5)6)11-7-15(25)19(27)16(26)8-11;;;;1-4(2)3/h7-10,18,20-21,24-29H,1-6H3,(H,30,31,32);7-10,18,20-21,24-28H,1-6H3;;;;(H2,1,2,3)/q;;;;+1;/p-3
InChIKeyDAPMZPNZXXCWJV-UHFFFAOYSA-K
MW1010.72 g/mol
LogP2.96
Rot. Bonds6

About CID 158428918

CID 158428918 (PubChem CID 158428918) has the molecular formula C46H61B2NaO18S2-2 and a molecular weight of 1010.72 g/mol.

Molecular Properties

Compound NameCID 158428918
PubChem CID158428918
Molecular FormulaC46H61B2NaO18S2-2
Molecular Weight1010.72 g/mol
Exact Mass1010.34
IUPAC Name—
SMILESCC(C)(C)c1cc(C(C(O)C(c2cc(O)c(O)c(O)c2)S(=O)(=O)[O-])C(C)(C)C)c(O)cc1O.CC(C)(C)c1cc2c(cc1O)OC(c1cc(O)c(O)c(O)c1)C(O)C2C(C)(C)C.O=S([O-])[O-].[B].[B].[Na+]
InChIInChI=1S/C23H32O9S.C23H30O6.2B.Na.H2O3S/c1-22(2,3)13-9-12(14(24)10-15(13)25)18(23(4,5)6)20(29)21(33(30,31)32)11-7-16(26)19(28)17(27)8-11;1-22(2,3)13-9-12-17(10-14(13)24)29-21(20(28)18(12)23(4,5)6)11-7-15(25)19(27)16(26)8-11;;;;1-4(2)3/h7-10,18,20-21,24-29H,1-6H3,(H,30,31,32);7-10,18,20-21,24-28H,1-6H3;;;;(H2,1,2,3)/q;;;;+1;/p-3
InChIKeyDAPMZPNZXXCWJV-UHFFFAOYSA-K
XLogP2.96
TPSA352.15 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.72
LogP ≤ 52.96
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158428918?
The IUPAC name of CID 158428918 (CID 158428918) is not available.
What is the SMILES notation for CID 158428918?
The canonical SMILES for CID 158428918 is CC(C)(C)c1cc(C(C(O)C(c2cc(O)c(O)c(O)c2)S(=O)(=O)[O-])C(C)(C)C)c(O)cc1O.CC(C)(C)c1cc2c(cc1O)OC(c1cc(O)c(O)c(O)c1)C(O)C2C(C)(C)C.O=S([O-])[O-].[B].[B].[Na+].
What is the InChIKey of CID 158428918?
The InChIKey is DAPMZPNZXXCWJV-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H32O9S.C23H30O6.2B.Na.H2O3S/c1-22(2,3)13-9-12(14(24)10-15(13)25)18(23(4,5)6)20(29)21(33(30,31)32)11-7-16(26)19(28)17(27)8-11;1-22(2,3)13-9-12-17(10-14(13)24)29-21(20(28)18(12)23(4,5)6)11-7-15(25)19(27)16(26)8-11;;;;1-4(2)3/h7-10,18,20-21,24-29H,1-6H3,(H,30,31,32);7-10,18,20-21,24-28H,1-6H3;;;;(H2,1,2,3)/q;;;;+1;/p-3.
What are the key properties of CID 158428918?
CID 158428918 has a molecular weight of 1010.72 g/mol, XLogP of 2.96, 6 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158428918 is sourced from PubChem (CID 158428918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).