EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N34Z0Y5UH7
EPA CompTox	DTXSID5045463

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N34Z0Y5UH7

EPA CompTox

DTXSID5045463


InChI Key	DMUAPQTXSSNEDD-QALJCMCCSA-N
Smiles	CCC(=O)O[C@@H]1[C@@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](OC2C(CC=O)CC(C)C(O)/C=CC=CCC(C)OC(=O)CC(OC(=O)CC)C2OC)[C@H](O)[C@H]1N(C)C
InChI	InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13-,17-15-/t23-,24-,25-,26-,27+,28+,29-,33+,34-,35-,36-,37-,38-,39-,40+,41-/m1/s1

InChI Key

DMUAPQTXSSNEDD-QALJCMCCSA-N

Smiles

CCC(=O)O[C@@H]1[C@@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](OC2C(CC=O)CC(C)C(O)/C=CC=CCC(C)OC(=O)CC(OC(=O)CC)C2OC)[C@H](O)[C@H]1N(C)C

InChI

InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13-,17-15-/t23-,24-,25-,26-,27+,28+,29-,33+,34-,35-,36-,37-,38-,39-,40+,41-/m1/s1

Property Name	Value
Molecular Formula	C41H67N1O15
Molecular Weight	813.45
AlogP	2.77
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	206.05
Heavy Atoms	57.0

Property Name

Value

Molecular Formula

C41H67N1O15

Molecular Weight

813.45

AlogP

2.77

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

206.05

Heavy Atoms

57.0

Resources	Reference
CAS NUMBER	35457-80-8
NORMAN SUSDAT
FDA SRS	N34Z0Y5UH7
PubChem	5282169
ChemSpider	4445365.0

Resources

Reference

CAS NUMBER

35457-80-8

NORMAN SUSDAT

FDA SRS

N34Z0Y5UH7

PubChem

5282169

ChemSpider

4445365.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

MIDECAMYCIN

Structure

Physicochemical Descriptors

Cross References