CID 162828369

C39H52O13S2 — CID 162828369

IUPAC—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC(CO)C4(CCC5CC6(CCCC6)CC6COCC(CCO)(CSSCO4)C56)C(O)C3O)c2c1O
InChIInChI=1S/C39H52O13S2/c1-20-28(21(2)42)32(44)29-25(31(20)43)11-23(35(47)48)12-26(29)51-36-33(45)34(46)39(27(15-41)52-36)8-5-22-13-37(6-3-4-7-37)14-24-16-49-17-38(9-10-40,30(22)24)18-53-54-19-50-39/h11-12,22,24,27,30,33-34,36,40-41,43-46H,3-10,13-19H2,1-2H3,(H,47,48)
InChIKeyZSYHPIYQUVSSNG-UHFFFAOYSA-N
MW792.97 g/mol
LogP4.77
Rot. Bonds7

About CID 162828369

CID 162828369 (PubChem CID 162828369) has the molecular formula C39H52O13S2 and a molecular weight of 792.97 g/mol.

Molecular Properties

Compound NameCID 162828369
PubChem CID162828369
Molecular FormulaC39H52O13S2
Molecular Weight792.97 g/mol
Exact Mass792.28
IUPAC Name—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC(CO)C4(CCC5CC6(CCCC6)CC6COCC(CCO)(CSSCO4)C56)C(O)C3O)c2c1O
InChIInChI=1S/C39H52O13S2/c1-20-28(21(2)42)32(44)29-25(31(20)43)11-23(35(47)48)12-26(29)51-36-33(45)34(46)39(27(15-41)52-36)8-5-22-13-37(6-3-4-7-37)14-24-16-49-17-38(9-10-40,30(22)24)18-53-54-19-50-39/h11-12,22,24,27,30,33-34,36,40-41,43-46H,3-10,13-19H2,1-2H3,(H,47,48)
InChIKeyZSYHPIYQUVSSNG-UHFFFAOYSA-N
XLogP4.77
TPSA212.67 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.97
LogP ≤ 54.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162828369?
The IUPAC name of CID 162828369 (CID 162828369) is not available.
What is the SMILES notation for CID 162828369?
The canonical SMILES for CID 162828369 is CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC(CO)C4(CCC5CC6(CCCC6)CC6COCC(CCO)(CSSCO4)C56)C(O)C3O)c2c1O.
What is the InChIKey of CID 162828369?
The InChIKey is ZSYHPIYQUVSSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52O13S2/c1-20-28(21(2)42)32(44)29-25(31(20)43)11-23(35(47)48)12-26(29)51-36-33(45)34(46)39(27(15-41)52-36)8-5-22-13-37(6-3-4-7-37)14-24-16-49-17-38(9-10-40,30(22)24)18-53-54-19-50-39/h11-12,22,24,27,30,33-34,36,40-41,43-46H,3-10,13-19H2,1-2H3,(H,47,48).
What are the key properties of CID 162828369?
CID 162828369 has a molecular weight of 792.97 g/mol, XLogP of 4.77, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162828369 is sourced from PubChem (CID 162828369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).