EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50204339

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50204339


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


InChI Key	FBGHXXFATQRKKD-HHWAAIEOSA-N
Smiles	CC1CC(=O)CC2CCC3C4CCC(OC(=O)CCC5CCCC5)C4(C)CCC3C12C
InChI	InChI=1S/C28H44O3/c1-18-16-21(29)17-20-9-10-22-23-11-12-25(27(23,2)15-14-24(22)28(18,20)3)31-26(30)13-8-19-6-4-5-7-19/h18-20,22-25H,4-17H2,1-3H3/t18-,20-,22-,23-,24-,25-,27-,28-/m0/s1

InChI Key

FBGHXXFATQRKKD-HHWAAIEOSA-N

Smiles

CC1CC(=O)CC2CCC3C4CCC(OC(=O)CCC5CCCC5)C4(C)CCC3C12C

InChI

InChI=1S/C28H44O3/c1-18-16-21(29)17-20-9-10-22-23-11-12-25(27(23,2)15-14-24(22)28(18,20)3)31-26(30)13-8-19-6-4-5-7-19/h18-20,22-25H,4-17H2,1-3H3/t18-,20-,22-,23-,24-,25-,27-,28-/m0/s1

Property Name	Value
Molecular Formula	C28H44O3
Molecular Weight	428.33
AlogP	6.73
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	43.37
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C28H44O3

Molecular Weight

428.33

AlogP

6.73

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

4.0

Polar Surface Area

43.37

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	55779-17-4
NORMAN SUSDAT
PubChem	56841911
ChemSpider	21161644.0

Resources

Reference

CAS NUMBER

55779-17-4

NORMAN SUSDAT

PubChem

56841911

ChemSpider

21161644.0


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).

(1ALPHA,5ALPHA,17BETA)-17-HYDROXY-1-METHYLANDROSTAN-3-ONE 3-(CYCLOPENTYL)PROPIONATE

Structure

Physicochemical Descriptors

Cross References