EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z5Q4JM4PHD
EPA CompTox	DTXSID50462159

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z5Q4JM4PHD

EPA CompTox

DTXSID50462159


InChI Key	BVAUHWMMAVAPFK-LSVBPWPTSA-N
Smiles	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCSCCCC(F)(F)C(F)(F)F)CC1=C3C=CC(O)=C1
InChI	InChI=1S/C32H47F5O2S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-40-19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3

InChI Key

BVAUHWMMAVAPFK-LSVBPWPTSA-N

Smiles

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCSCCCC(F)(F)C(F)(F)F)CC1=C3C=CC(O)=C1

InChI

InChI=1S/C32H47F5O2S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-40-19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3

Property Name	Value
Molecular Formula	C32H47F5O2S1
Molecular Weight	590.32
AlogP	9.67
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	40.46
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C32H47F5O2S1

Molecular Weight

590.32

AlogP

9.67

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

40.46

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	153004-31-0
NORMAN SUSDAT
FDA SRS	Z5Q4JM4PHD
PubChem	11319305
ChemSpider	9494269.0

Resources

Reference

CAS NUMBER

153004-31-0

NORMAN SUSDAT

FDA SRS

Z5Q4JM4PHD

PubChem

11319305

ChemSpider

9494269.0

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...

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

Last update: Monday, 3 November 2025

S-DEOXO FULVESTRANT

Structure

Physicochemical Descriptors

Cross References