EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0G3DE8943Y
EPA CompTox	DTXSID60897514

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0G3DE8943Y

EPA CompTox

DTXSID60897514


InChI Key	PUDHBTGHUJUUFI-SCTWWAJVSA-N
Smiles	CC(C)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CSSCC(NC1=O)C(=O)NC(C(C)O)C(N)=O)NC(=O)C(N)Cc1ccc2ccccc2c1
InChI	InChI=1S/C54H69N11O10S2/c1-29(2)45-54(75)63-44(53(74)65-46(30(3)66)47(57)68)28-77-76-27-43(62-48(69)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32)52(73)60-41(24-31-16-19-36(67)20-17-31)50(71)61-42(25-35-26-58-39-13-7-6-12-37(35)39)51(72)59-40(49(70)64-45)14-8-9-21-55/h4-7,10-13,15-20,22,26,29-30,38,40-46,58,66-67H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H2,57,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74)/t30-,38-,40+,41+,42-,43+,44+,45+,46+/m1/s1

InChI Key

PUDHBTGHUJUUFI-SCTWWAJVSA-N

Smiles

CC(C)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CSSCC(NC1=O)C(=O)NC(C(C)O)C(N)=O)NC(=O)C(N)Cc1ccc2ccccc2c1

InChI

InChI=1S/C54H69N11O10S2/c1-29(2)45-54(75)63-44(53(74)65-46(30(3)66)47(57)68)28-77-76-27-43(62-48(69)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32)52(73)60-41(24-31-16-19-36(67)20-17-31)50(71)61-42(25-35-26-58-39-13-7-6-12-37(35)39)51(72)59-40(49(70)64-45)14-8-9-21-55/h4-7,10-13,15-20,22,26,29-30,38,40-46,58,66-67H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H2,57,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74)/t30-,38-,40+,41+,42-,43+,44+,45+,46+/m1/s1

Property Name	Value
Molecular Formula	C54H69N11O10S2
Molecular Weight	1095.47
AlogP	7.75
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	14.0
Number of Rotational Bond	17.0
Polar Surface Area	380.5
Heavy Atoms	77.0

Property Name

Value

Molecular Formula

C54H69N11O10S2

Molecular Weight

1095.47

AlogP

7.75

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

14.0

Number of Rotational Bond

17.0

Polar Surface Area

380.5

Heavy Atoms

77.0

Resources	Reference
CAS NUMBER	108736-35-2
NORMAN SUSDAT
FDA SRS	0G3DE8943Y
PubChem	71349
ChemSpider	64450.0

Resources

Reference

CAS NUMBER

108736-35-2

NORMAN SUSDAT

FDA SRS

0G3DE8943Y

PubChem

71349

ChemSpider

64450.0

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

LANREOTIDE

Structure

Physicochemical Descriptors

Cross References