CID 102315886

C28H36O4S — CID 102315886

IUPAC—
SMILESC[C@@]12CCC(Sc3ccccc3)=C3C[C@]4(C)[C@H](CCC45OCCO5)[C@@H](CCC14OCCO4)[C@H]32
InChIInChI=1S/C28H36O4S/c1-25-11-10-23(33-19-6-4-3-5-7-19)21-18-26(2)22(9-13-28(26)31-16-17-32-28)20(24(21)25)8-12-27(25)29-14-15-30-27/h3-7,20,22,24H,8-18H2,1-2H3/t20-,22-,24-,25+,26-/m1/s1
InChIKeyLRHLIQPVQBODII-GLGAHIBSSA-N
MW468.66 g/mol
LogP6.17
Rot. Bonds2

About CID 102315886

CID 102315886 (PubChem CID 102315886) has the molecular formula C28H36O4S and a molecular weight of 468.66 g/mol.

Molecular Properties

Compound NameCID 102315886
PubChem CID102315886
Molecular FormulaC28H36O4S
Molecular Weight468.66 g/mol
Exact Mass468.23
IUPAC Name—
SMILESC[C@@]12CCC(Sc3ccccc3)=C3C[C@]4(C)[C@H](CCC45OCCO5)[C@@H](CCC14OCCO4)[C@H]32
InChIInChI=1S/C28H36O4S/c1-25-11-10-23(33-19-6-4-3-5-7-19)21-18-26(2)22(9-13-28(26)31-16-17-32-28)20(24(21)25)8-12-27(25)29-14-15-30-27/h3-7,20,22,24H,8-18H2,1-2H3/t20-,22-,24-,25+,26-/m1/s1
InChIKeyLRHLIQPVQBODII-GLGAHIBSSA-N
XLogP6.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 102315886?
The IUPAC name of CID 102315886 (CID 102315886) is not available.
What is the SMILES notation for CID 102315886?
The canonical SMILES for CID 102315886 is C[C@@]12CCC(Sc3ccccc3)=C3C[C@]4(C)[C@H](CCC45OCCO5)[C@@H](CCC14OCCO4)[C@H]32.
What is the InChIKey of CID 102315886?
The InChIKey is LRHLIQPVQBODII-GLGAHIBSSA-N. The full InChI is InChI=1S/C28H36O4S/c1-25-11-10-23(33-19-6-4-3-5-7-19)21-18-26(2)22(9-13-28(26)31-16-17-32-28)20(24(21)25)8-12-27(25)29-14-15-30-27/h3-7,20,22,24H,8-18H2,1-2H3/t20-,22-,24-,25+,26-/m1/s1.
What are the key properties of CID 102315886?
CID 102315886 has a molecular weight of 468.66 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102315886 is sourced from PubChem (CID 102315886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).