EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00229315

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00229315


InChI Key	FAPMGCFSVXGXMO-FHKBAQRKSA-N
Smiles	CC(C)(C)C(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1C3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@]21C
InChI	InChI=1S/C29H40O7/c1-25(2,3)24(33)34-15-21(32)29-22(35-26(4,5)36-29)13-19-18-9-8-16-12-17(30)10-11-27(16,6)23(18)20(31)14-28(19,29)7/h10-12,18-20,22-23,31H,8-9,13-15H2,1-7H3/t18-,19-,20+,22+,23+,27-,28-,29+/m0/s1

InChI Key

FAPMGCFSVXGXMO-FHKBAQRKSA-N

Smiles

CC(C)(C)C(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1C3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@]21C

InChI

InChI=1S/C29H40O7/c1-25(2,3)24(33)34-15-21(32)29-22(35-26(4,5)36-29)13-19-18-9-8-16-12-17(30)10-11-27(16,6)23(18)20(31)14-28(19,29)7/h10-12,18-20,22-23,31H,8-9,13-15H2,1-7H3/t18-,19-,20+,22+,23+,27-,28-,29+/m0/s1

Property Name	Value
Molecular Formula	C29H40O7
Molecular Weight	500.28
AlogP	3.92
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	99.13
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C29H40O7

Molecular Weight

500.28

AlogP

3.92

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

99.13

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	78806-68-5
NORMAN SUSDAT
PubChem	71300443
ChemSpider	2342803.0

Resources

Reference

CAS NUMBER

78806-68-5

NORMAN SUSDAT

PubChem

71300443

ChemSpider

2342803.0

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

11BETA,21-DIHYDROXY-16ALPHA,17-(ISOPROPYLIDENEDIOXY)PREGNA-1,4-DIENE-3,20-DIONE 21-PIVALATE

Structure

Physicochemical Descriptors

Cross References