EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W3375J6V0Y

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W3375J6V0Y


InChI Key	YBZCQLPCJTWDDM-UHFFFAOYSA-N
Smiles	CCC1CC2CN(C1)C3Cc4c([nH]c5ccccc45)C(C23)(C(=O)OC)c6cc7c(cc6OC)N(C=O)C8C(O)(C(OC(C)=O)C9(CC)CCCN%10CCC78C9%10)C(=O)OC
InChI	InChI=1S/C46H56N4O9/c1-7-26-18-27-23-49(22-26)34-19-29-28-12-9-10-13-32(28)47-37(29)45(36(27)34,41(53)57-5)31-20-30-33(21-35(31)56-4)50(24-51)39-44(30)15-17-48-16-11-14-43(8-2,38(44)48)40(59-25(3)52)46(39,55)42(54)58-6/h9-10,12-13,20-21,24,26-27,34,36,38-40,47,55H,7-8,11,14-19,22-23H2,1-6H3

InChI Key

YBZCQLPCJTWDDM-UHFFFAOYSA-N

Smiles

CCC1CC2CN(C1)C3Cc4c([nH]c5ccccc45)C(C23)(C(=O)OC)c6cc7c(cc6OC)N(C=O)C8C(O)(C(OC(C)=O)C9(CC)CCCN%10CCC78C9%10)C(=O)OC

InChI

InChI=1S/C46H56N4O9/c1-7-26-18-27-23-49(22-26)34-19-29-28-12-9-10-13-32(28)47-37(29)45(36(27)34,41(53)57-5)31-20-30-33(21-35(31)56-4)50(24-51)39-44(30)15-17-48-16-11-14-43(8-2,38(44)48)40(59-25(3)52)46(39,55)42(54)58-6/h9-10,12-13,20-21,24,26-27,34,36,38-40,47,55H,7-8,11,14-19,22-23H2,1-6H3

Property Name	Value
Molecular Formula	C46H56N4O9
Molecular Weight	808.4
AlogP	4.23
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	150.94
Heavy Atoms	59.0

Property Name

Value

Molecular Formula

C46H56N4O9

Molecular Weight

808.4

AlogP

4.23

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

150.94

Heavy Atoms

59.0

Resources	Reference
CAS NUMBER	68170-69-4
NORMAN SUSDAT
FDA SRS	W3375J6V0Y

Resources

Reference

CAS NUMBER

68170-69-4

NORMAN SUSDAT

FDA SRS

W3375J6V0Y

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...

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Last update: Monday, 3 November 2025

VINEPIDINE

Structure

Physicochemical Descriptors

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