EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AW1UYE6Q9I

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AW1UYE6Q9I


InChI Key	BOELCLFVOBIXIF-FCDBPIDASA-N
Smiles	CCO[P](=O)(OCC)[C@@H](NC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CCC4([C@H]23)[C@H]1N(C)c5cc(OC)c(cc45)[C@]6(C[C@@H]7CN(CCc8c6[nH]c9ccccc89)C[C@](O)(CC)C7)C(=O)OC)C(C)C
InChI	InChI=1S/C51H72N5O10P/c1-10-47(60)27-32-28-50(46(59)64-9,40-34(19-23-55(29-32)30-47)33-17-14-15-18-37(33)52-40)36-25-35-38(26-39(36)63-8)54(7)43-49(35)21-24-56-22-16-20-48(11-2,42(49)56)44(57)51(43,61)45(58)53-41(31(5)6)67(62,65-12-3)66-13-4/h14-18,20,25-26,31-32,41-44,52,57,60-61H,10-13,19,21-24,27-30H2,1-9H3,(H,53,58)/t32-,41-,42+,43-,44-,47+,48-,49?,50+,51+/m1/s1

InChI Key

BOELCLFVOBIXIF-FCDBPIDASA-N

Smiles

CCO[P](=O)(OCC)[C@@H](NC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CCC4([C@H]23)[C@H]1N(C)c5cc(OC)c(cc45)[C@]6(C[C@@H]7CN(CCc8c6[nH]c9ccccc89)C[C@](O)(CC)C7)C(=O)OC)C(C)C

InChI

InChI=1S/C51H72N5O10P/c1-10-47(60)27-32-28-50(46(59)64-9,40-34(19-23-55(29-32)30-47)33-17-14-15-18-37(33)52-40)36-25-35-38(26-39(36)63-8)54(7)43-49(35)21-24-56-22-16-20-48(11-2,42(49)56)44(57)51(43,61)45(58)53-41(31(5)6)67(62,65-12-3)66-13-4/h14-18,20,25-26,31-32,41-44,52,57,60-61H,10-13,19,21-24,27-30H2,1-9H3,(H,53,58)/t32-,41-,42+,43-,44-,47+,48-,49?,50+,51+/m1/s1

Property Name	Value
Molecular Formula	C51H72N5O10P1
Molecular Weight	945.5
AlogP	6.45
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	13.0
Polar Surface Area	189.85
Heavy Atoms	67.0

Property Name

Value

Molecular Formula

C51H72N5O10P1

Molecular Weight

945.5

AlogP

6.45

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

13.0

Polar Surface Area

189.85

Heavy Atoms

67.0

Resources	Reference
CAS NUMBER	123286-00-0
NORMAN SUSDAT
FDA SRS	AW1UYE6Q9I

Resources

Reference

CAS NUMBER

123286-00-0

NORMAN SUSDAT

FDA SRS

AW1UYE6Q9I

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

VINFOSILTINE

Structure

Physicochemical Descriptors

Cross References