EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	533U947V6Q

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

533U947V6Q


InChI Key	MMRCWWRFYLZGAE-JBJHZRFESA-N
Smiles	O=C1OC2(C(=O)N1CCCl)C(OC(=O)C)C3(C=CCN4CCC5(C6=CC(=C(OC)C=C6N(C)C25)C7(C(=O)OC)C=8NC=9C=CC=CC9C8CCN%10CC(C7)CC(O)(C%10)CC)C43)CC
InChI	InChI=1/C48H58ClN5O9/c1-7-44(59)24-29-25-47(42(57)61-6,37-31(14-19-52(26-29)27-44)30-12-9-10-13-34(30)50-37)33-22-32-35(23-36(33)60-5)51(4)39-46(32)16-20-53-18-11-15-45(8-2,38(46)53)40(62-28(3)55)48(39)41(56)54(21-17-49)43(58)63-48/h9-13,15,22-23,29,38-40,50,59H,7-8,14,16-21,24-27H2,1-6H3

InChI Key

MMRCWWRFYLZGAE-JBJHZRFESA-N

Smiles

O=C1OC2(C(=O)N1CCCl)C(OC(=O)C)C3(C=CCN4CCC5(C6=CC(=C(OC)C=C6N(C)C25)C7(C(=O)OC)C=8NC=9C=CC=CC9C8CCN%10CC(C7)CC(O)(C%10)CC)C43)CC

InChI

InChI=1/C48H58ClN5O9/c1-7-44(59)24-29-25-47(42(57)61-6,37-31(14-19-52(26-29)27-44)30-12-9-10-13-34(30)50-37)33-22-32-35(23-36(33)60-5)51(4)39-46(32)16-20-53-18-11-15-45(8-2,38(46)53)40(62-28(3)55)48(39)41(56)54(21-17-49)43(58)63-48/h9-13,15,22-23,29,38-40,50,59H,7-8,14,16-21,24-27H2,1-6H3

Property Name	Value
Molecular Formula	C48H58ClN5O9
Molecular Weight	883.39
AlogP	5.04
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	154.18
Heavy Atoms	63.0

Property Name

Value

Molecular Formula

C48H58ClN5O9

Molecular Weight

883.39

AlogP

5.04

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

154.18

Heavy Atoms

63.0

Resources	Reference
CAS NUMBER	67699-40-5
NORMAN SUSDAT
FDA SRS	533U947V6Q
PubChem	9962813

Resources

Reference

CAS NUMBER

67699-40-5

NORMAN SUSDAT

FDA SRS

533U947V6Q

PubChem

9962813

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

VINZOLIDINE

Structure

Physicochemical Descriptors

Cross References