EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	88TWF8015Y
EPA CompTox	DTXSID90897527

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

88TWF8015Y

EPA CompTox

DTXSID90897527


InChI Key	NSTRIRCPWQHTIA-DTRKZRJBSA-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)CCCSC2)CC3=CC=C(OC)C=C3)C(C)CC)CCC(=O)N)CC(=O)N)CCC1)CC(C)C
InChI	InChI=1/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)

InChI Key

NSTRIRCPWQHTIA-DTRKZRJBSA-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)CCCSC2)CC3=CC=C(OC)C=C3)C(C)CC)CCC(=O)N)CC(=O)N)CCC1)CC(C)C

InChI

InChI=1/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)

Property Name	Value
Molecular Formula	C45H69N11O12S
Molecular Weight	987.48
AlogP	6.53
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	13.0
Number of Rotational Bond	18.0
Polar Surface Area	389.91
Heavy Atoms	69.0

Property Name

Value

Molecular Formula

C45H69N11O12S

Molecular Weight

987.48

AlogP

6.53

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

13.0

Number of Rotational Bond

18.0

Polar Surface Area

389.91

Heavy Atoms

69.0

Resources	Reference
CAS NUMBER	37025-55-1
NORMAN SUSDAT
FDA SRS	88TWF8015Y
PubChem	16681432
ChemSpider	16736854.0

Resources

Reference

CAS NUMBER

37025-55-1

NORMAN SUSDAT

FDA SRS

88TWF8015Y

PubChem

16681432

ChemSpider

16736854.0

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

CARBETOCIN

Structure

Physicochemical Descriptors

Cross References