EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CTD060B1SS

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CTD060B1SS


InChI Key	RIQIJXOWVAHQES-UNAKLNRMSA-N
Smiles	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)C=C(C)C=CC=C(C)C=CC3=C(C)CCCC3(C)C)c(C)c(C)c2O1
InChI	InChI=1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/m1/s1

InChI Key

RIQIJXOWVAHQES-UNAKLNRMSA-N

Smiles

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)C=C(C)C=CC=C(C)C=CC3=C(C)CCCC3(C)C)c(C)c(C)c2O1

InChI

InChI=1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/m1/s1

Property Name	Value
Molecular Formula	C49H76O3
Molecular Weight	712.58
AlogP	14.57
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	18.0
Polar Surface Area	35.53
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C49H76O3

Molecular Weight

712.58

AlogP

14.57

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

18.0

Polar Surface Area

35.53

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	40516-48-1
NORMAN SUSDAT
FDA SRS	CTD060B1SS

Resources

Reference

CAS NUMBER

40516-48-1

NORMAN SUSDAT

FDA SRS

CTD060B1SS

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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