EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2N9HM3X95F
EPA CompTox	DTXSID701016964

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2N9HM3X95F

EPA CompTox

DTXSID701016964


InChI Key	GTYWGUNQAMYZPF-QPLNMOKZSA-N
Smiles	O=C(N)CNC(=O)C(NC(=O)C1N(C(=O)C2NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCSSC2)CC3=CC=C(O)C=C3)C(C)CC)CCC(=O)N)CC(=O)N)CCC1)CC(C)C
InChI	InChI=1/C43H65N11O12S2/c1-5-23(4)36-42(65)49-26(12-13-32(44)56)38(61)50-29(19-33(45)57)39(62)52-30(21-68-67-16-14-35(59)48-28(40(63)53-36)18-24-8-10-25(55)11-9-24)43(66)54-15-6-7-31(54)41(64)51-27(17-22(2)3)37(60)47-20-34(46)58/h8-11,22-23,26-31,36,55H,5-7,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,65)(H,50,61)(H,51,64)(H,52,62)(H,53,63)

InChI Key

GTYWGUNQAMYZPF-QPLNMOKZSA-N

Smiles

O=C(N)CNC(=O)C(NC(=O)C1N(C(=O)C2NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCSSC2)CC3=CC=C(O)C=C3)C(C)CC)CCC(=O)N)CC(=O)N)CCC1)CC(C)C

InChI

InChI=1/C43H65N11O12S2/c1-5-23(4)36-42(65)49-26(12-13-32(44)56)38(61)50-29(19-33(45)57)39(62)52-30(21-68-67-16-14-35(59)48-28(40(63)53-36)18-24-8-10-25(55)11-9-24)43(66)54-15-6-7-31(54)41(64)51-27(17-22(2)3)37(60)47-20-34(46)58/h8-11,22-23,26-31,36,55H,5-7,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,65)(H,50,61)(H,51,64)(H,52,62)(H,53,63)

Property Name	Value
Molecular Formula	C43H65N11O12S2
Molecular Weight	991.43
AlogP	6.49
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	14.0
Number of Rotational Bond	17.0
Polar Surface Area	400.91
Heavy Atoms	68.0

Property Name

Value

Molecular Formula

C43H65N11O12S2

Molecular Weight

991.43

AlogP

6.49

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

14.0

Number of Rotational Bond

17.0

Polar Surface Area

400.91

Heavy Atoms

68.0

Resources	Reference
CAS NUMBER	113-78-0
NORMAN SUSDAT
FDA SRS	2N9HM3X95F
PubChem	449224

Resources

Reference

CAS NUMBER

113-78-0

NORMAN SUSDAT

FDA SRS

2N9HM3X95F

PubChem

449224

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

DEMOXYTOCIN

Structure

Physicochemical Descriptors

Cross References