CID 66898263

C33H39NO7SSi — CID 66898263

IUPAC—
SMILESCC(CO[Si]c1cccc(C(C)(C)C)c1C(C)(C)C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc2cc(C(=O)O)[nH]c12
InChIInChI=1S/C33H39NO7SSi/c1-20(19-39-43-28-11-9-10-25(32(2,3)4)29(28)33(5,6)7)40-27-18-23(16-21-17-26(31(35)36)34-30(21)27)41-22-12-14-24(15-13-22)42(8,37)38/h9-18,20,34H,19H2,1-8H3,(H,35,36)
InChIKeyDKYSCSGDLIQZBR-UHFFFAOYSA-N
MW621.83 g/mol
LogP6.39
Rot. Bonds10

About CID 66898263

CID 66898263 (PubChem CID 66898263) has the molecular formula C33H39NO7SSi and a molecular weight of 621.83 g/mol.

Molecular Properties

Compound NameCID 66898263
PubChem CID66898263
Molecular FormulaC33H39NO7SSi
Molecular Weight621.83 g/mol
Exact Mass621.22
IUPAC Name—
SMILESCC(CO[Si]c1cccc(C(C)(C)C)c1C(C)(C)C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc2cc(C(=O)O)[nH]c12
InChIInChI=1S/C33H39NO7SSi/c1-20(19-39-43-28-11-9-10-25(32(2,3)4)29(28)33(5,6)7)40-27-18-23(16-21-17-26(31(35)36)34-30(21)27)41-22-12-14-24(15-13-22)42(8,37)38/h9-18,20,34H,19H2,1-8H3,(H,35,36)
InChIKeyDKYSCSGDLIQZBR-UHFFFAOYSA-N
XLogP6.39
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 66898263?
The IUPAC name of CID 66898263 (CID 66898263) is not available.
What is the SMILES notation for CID 66898263?
The canonical SMILES for CID 66898263 is CC(CO[Si]c1cccc(C(C)(C)C)c1C(C)(C)C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc2cc(C(=O)O)[nH]c12.
What is the InChIKey of CID 66898263?
The InChIKey is DKYSCSGDLIQZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO7SSi/c1-20(19-39-43-28-11-9-10-25(32(2,3)4)29(28)33(5,6)7)40-27-18-23(16-21-17-26(31(35)36)34-30(21)27)41-22-12-14-24(15-13-22)42(8,37)38/h9-18,20,34H,19H2,1-8H3,(H,35,36).
What are the key properties of CID 66898263?
CID 66898263 has a molecular weight of 621.83 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66898263 is sourced from PubChem (CID 66898263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).