CID 162920835

C51H70N2O13S2 — CID 162920835

IUPAC—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC(CO)C4(CCC56CC7(CC8COCC(CCO)(CSSCO4)C85)CC4(CCCC45CCC4(CCCC4)C5)CC7NN6)C(O)C3O)c2c1O
InChIInChI=1S/C51H70N2O13S2/c1-28-36(29(2)56)39(58)37-32(38(28)57)16-30(43(61)62)17-33(37)65-44-40(59)42(60)51(35(20-55)66-44)13-12-50-24-47(18-31-21-63-25-46(14-15-54,41(31)50)26-67-68-27-64-51)23-49(19-34(47)52-53-50)9-5-8-48(49)11-10-45(22-48)6-3-4-7-45/h16-17,31,34-35,40-42,44,52-55,57-60H,3-15,18-27H2,1-2H3,(H,61,62)
InChIKeyAQJIHVSILVWPLJ-UHFFFAOYSA-N
MW983.26 g/mol
LogP6.49
Rot. Bonds7

About CID 162920835

CID 162920835 (PubChem CID 162920835) has the molecular formula C51H70N2O13S2 and a molecular weight of 983.26 g/mol.

Molecular Properties

Compound NameCID 162920835
PubChem CID162920835
Molecular FormulaC51H70N2O13S2
Molecular Weight983.26 g/mol
Exact Mass982.43
IUPAC Name—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC(CO)C4(CCC56CC7(CC8COCC(CCO)(CSSCO4)C85)CC4(CCCC45CCC4(CCCC4)C5)CC7NN6)C(O)C3O)c2c1O
InChIInChI=1S/C51H70N2O13S2/c1-28-36(29(2)56)39(58)37-32(38(28)57)16-30(43(61)62)17-33(37)65-44-40(59)42(60)51(35(20-55)66-44)13-12-50-24-47(18-31-21-63-25-46(14-15-54,41(31)50)26-67-68-27-64-51)23-49(19-34(47)52-53-50)9-5-8-48(49)11-10-45(22-48)6-3-4-7-45/h16-17,31,34-35,40-42,44,52-55,57-60H,3-15,18-27H2,1-2H3,(H,61,62)
InChIKeyAQJIHVSILVWPLJ-UHFFFAOYSA-N
XLogP6.49
TPSA236.73 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500983.26
LogP ≤ 56.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 162920835?
The IUPAC name of CID 162920835 (CID 162920835) is not available.
What is the SMILES notation for CID 162920835?
The canonical SMILES for CID 162920835 is CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC(CO)C4(CCC56CC7(CC8COCC(CCO)(CSSCO4)C85)CC4(CCCC45CCC4(CCCC4)C5)CC7NN6)C(O)C3O)c2c1O.
What is the InChIKey of CID 162920835?
The InChIKey is AQJIHVSILVWPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H70N2O13S2/c1-28-36(29(2)56)39(58)37-32(38(28)57)16-30(43(61)62)17-33(37)65-44-40(59)42(60)51(35(20-55)66-44)13-12-50-24-47(18-31-21-63-25-46(14-15-54,41(31)50)26-67-68-27-64-51)23-49(19-34(47)52-53-50)9-5-8-48(49)11-10-45(22-48)6-3-4-7-45/h16-17,31,34-35,40-42,44,52-55,57-60H,3-15,18-27H2,1-2H3,(H,61,62).
What are the key properties of CID 162920835?
CID 162920835 has a molecular weight of 983.26 g/mol, XLogP of 6.49, 7 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162920835 is sourced from PubChem (CID 162920835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).