EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	WNIFXKPDILJURQ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)[C@H]2C1
InChI	InChI=1S/C48H82O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-52-42(51)45(5)30-29-44(4)31-32-47(7)36(37(44)35-45)34-38(49)41-46(6)27-26-40(50)43(2,3)39(46)25-28-48(41,47)8/h34,37,39-41,50H,9-33,35H2,1-8H3/t37-,39?,40+,41-,44-,45-,46+,47-,48-/m1/s1

InChI Key

WNIFXKPDILJURQ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)[C@H]2C1

InChI

InChI=1S/C48H82O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-52-42(51)45(5)30-29-44(4)31-32-47(7)36(37(44)35-45)34-38(49)41-46(6)27-26-40(50)43(2,3)39(46)25-28-48(41,47)8/h34,37,39-41,50H,9-33,35H2,1-8H3/t37-,39?,40+,41-,44-,45-,46+,47-,48-/m1/s1

Property Name	Value
Molecular Formula	C48H82O4
Molecular Weight	722.62
AlogP	13.13
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	18.0
Polar Surface Area	63.6
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C48H82O4

Molecular Weight

722.62

AlogP

13.13

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

18.0

Polar Surface Area

63.6

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	13832-70-7
NORMAN SUSDAT
PubChem	4653918
ChemSpider	3843265.0

Resources

Reference

CAS NUMBER

13832-70-7

NORMAN SUSDAT

PubChem

4653918

ChemSpider

3843265.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

STEARYL GLYCYRRHETI- NATE

Structure

Physicochemical Descriptors

Cross References