CID 167410000

C44H42O12S2 — CID 167410000

IUPAC—
SMILESOCCOc1ccc2c(c1OCCO)Sc1ccccc1C21OCc2cc3c(cc2CO1)COC1(OC3)c2ccccc2Sc2c1ccc(OCCO)c2OCCO
InChIInChI=1S/C44H42O12S2/c45-13-17-49-35-11-9-33-41(39(35)51-19-15-47)57-37-7-3-1-5-31(37)43(33)53-23-27-21-29-25-55-44(56-26-30(29)22-28(27)24-54-43)32-6-2-4-8-38(32)58-42-34(44)10-12-36(50-18-14-46)40(42)52-20-16-48/h1-12,21-22,45-48H,13-20,23-26H2
InChIKeyGJFFHLCLDFHBIS-UHFFFAOYSA-N
MW826.94 g/mol
LogP6.00
Rot. Bonds12

About CID 167410000

CID 167410000 (PubChem CID 167410000) has the molecular formula C44H42O12S2 and a molecular weight of 826.94 g/mol.

Molecular Properties

Compound NameCID 167410000
PubChem CID167410000
Molecular FormulaC44H42O12S2
Molecular Weight826.94 g/mol
Exact Mass826.21
IUPAC Name—
SMILESOCCOc1ccc2c(c1OCCO)Sc1ccccc1C21OCc2cc3c(cc2CO1)COC1(OC3)c2ccccc2Sc2c1ccc(OCCO)c2OCCO
InChIInChI=1S/C44H42O12S2/c45-13-17-49-35-11-9-33-41(39(35)51-19-15-47)57-37-7-3-1-5-31(37)43(33)53-23-27-21-29-25-55-44(56-26-30(29)22-28(27)24-54-43)32-6-2-4-8-38(32)58-42-34(44)10-12-36(50-18-14-46)40(42)52-20-16-48/h1-12,21-22,45-48H,13-20,23-26H2
InChIKeyGJFFHLCLDFHBIS-UHFFFAOYSA-N
XLogP6.00
TPSA154.76 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.94
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of CID 167410000?
The IUPAC name of CID 167410000 (CID 167410000) is not available.
What is the SMILES notation for CID 167410000?
The canonical SMILES for CID 167410000 is OCCOc1ccc2c(c1OCCO)Sc1ccccc1C21OCc2cc3c(cc2CO1)COC1(OC3)c2ccccc2Sc2c1ccc(OCCO)c2OCCO.
What is the InChIKey of CID 167410000?
The InChIKey is GJFFHLCLDFHBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42O12S2/c45-13-17-49-35-11-9-33-41(39(35)51-19-15-47)57-37-7-3-1-5-31(37)43(33)53-23-27-21-29-25-55-44(56-26-30(29)22-28(27)24-54-43)32-6-2-4-8-38(32)58-42-34(44)10-12-36(50-18-14-46)40(42)52-20-16-48/h1-12,21-22,45-48H,13-20,23-26H2.
What are the key properties of CID 167410000?
CID 167410000 has a molecular weight of 826.94 g/mol, XLogP of 6.00, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167410000 is sourced from PubChem (CID 167410000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).