EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	YVGVUWZNLUMLFY-UHFFFAOYSA-N
Smiles	CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(CCCCCC)O)O)O
InChI	InChI=1S/C39H76O7/c1-3-5-7-21-27-35(40)29-23-17-13-9-11-15-19-25-31-38(43)45-33-37(42)34-46-39(44)32-26-20-16-12-10-14-18-24-30-36(41)28-22-8-6-4-2/h35-37,40-42H,3-34H2,1-2H3

InChI Key

YVGVUWZNLUMLFY-UHFFFAOYSA-N

Smiles

CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(CCCCCC)O)O)O

InChI

InChI=1S/C39H76O7/c1-3-5-7-21-27-35(40)29-23-17-13-9-11-15-19-25-31-38(43)45-33-37(42)34-46-39(44)32-26-20-16-12-10-14-18-24-30-36(41)28-22-8-6-4-2/h35-37,40-42H,3-34H2,1-2H3

Property Name	Value
Molecular Formula	C39H76O7
Molecular Weight	656.56
AlogP	9.9
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	36.0
Polar Surface Area	113.29
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C39H76O7

Molecular Weight

656.56

AlogP

9.9

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

36.0

Polar Surface Area

113.29

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	78616-19-0
NORMAN SUSDAT
PubChem	59350212

Resources

Reference

CAS NUMBER

78616-19-0

NORMAN SUSDAT

PubChem

59350212


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

12-HYDROXYSTEARIC ACID, DIESTER WITH GLYCEROL

Structure

Physicochemical Descriptors

Cross References