EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DU69T8ZZPA
EPA CompTox	DTXSID1032014

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DU69T8ZZPA

EPA CompTox

DTXSID1032014


InChI Key	HJYYPODYNSCCOU-UHFFFAOYSA-N
Smiles	COC1C=COC2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C
InChI	InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)

InChI Key

HJYYPODYNSCCOU-UHFFFAOYSA-N

Smiles

COC1C=COC2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C

InChI

InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)

Property Name	Value
Molecular Formula	C37H47N1O12
Molecular Weight	697.31
AlogP	5.4
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	2.0
Polar Surface Area	204.8
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C37H47N1O12

Molecular Weight

697.31

AlogP

5.4

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

2.0

Polar Surface Area

204.8

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	6998-60-3
NORMAN SUSDAT
FDA SRS	DU69T8ZZPA
PubChem	60907
ChemSpider	16735998.0

Resources

Reference

CAS NUMBER

6998-60-3

NORMAN SUSDAT

FDA SRS

DU69T8ZZPA

PubChem

60907

ChemSpider

16735998.0

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

RIFAMYCIN SV

Structure

Physicochemical Descriptors

Cross References