EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LU1LTK666W

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LU1LTK666W


InChI Key	WMPQMBUXZHMEFZ-YJPJVVPASA-N
Smiles	CC(C)NC(=O)N(C(C)C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI	InChI=1S/C27H45N3O3/c1-16(2)28-25(33)30(17(3)4)24(32)21-10-9-19-18-8-11-22-27(6,15-13-23(31)29(22)7)20(18)12-14-26(19,21)5/h16-22H,8-15H2,1-7H3,(H,28,33)/t18-,19-,20-,21+,22+,26-,27+/m0/s1

InChI Key

WMPQMBUXZHMEFZ-YJPJVVPASA-N

Smiles

CC(C)NC(=O)N(C(C)C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI

InChI=1S/C27H45N3O3/c1-16(2)28-25(33)30(17(3)4)24(32)21-10-9-19-18-8-11-22-27(6,15-13-23(31)29(22)7)20(18)12-14-26(19,21)5/h16-22H,8-15H2,1-7H3,(H,28,33)/t18-,19-,20-,21+,22+,26-,27+/m0/s1

Property Name	Value
Molecular Formula	C27H45N3O3
Molecular Weight	459.35
AlogP	5.03
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	73.21
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H45N3O3

Molecular Weight

459.35

AlogP

5.03

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

73.21

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	137099-09-3
NORMAN SUSDAT
FDA SRS	LU1LTK666W

Resources

Reference

CAS NUMBER

137099-09-3

NORMAN SUSDAT

FDA SRS

LU1LTK666W

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

TUROSTERIDE

Structure

Physicochemical Descriptors

Cross References