EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	ICHUVKHKIVZNJJ-HXFLLBKSSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C[C@H](O[C@H]1O[C@@H]2[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]2(C)O)C)C)O)(C)O)CC)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)C)N(C)C
InChI	InChI=1S/C55H101NO14/c1-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-43(57)68-47-41(56(12)13)32-36(4)65-52(47)70-50-38(6)46(69-44-34-54(10,64-14)49(60)40(8)66-44)39(7)51(61)67-42(16-2)55(11,63)48(59)37(5)45(58)35(3)33-53(50,9)62/h35-42,44,46-50,52,59-60,62-63H,15-34H2,1-14H3/t35-,36-,37+,38+,39-,40+,41+,42-,44+,46+,47-,48-,49+,50-,52+,53-,54-,55-/m1/s1

InChI Key

ICHUVKHKIVZNJJ-HXFLLBKSSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C[C@H](O[C@H]1O[C@@H]2[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]2(C)O)C)C)O)(C)O)CC)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)C)N(C)C

InChI

InChI=1S/C55H101NO14/c1-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-43(57)68-47-41(56(12)13)32-36(4)65-52(47)70-50-38(6)46(69-44-34-54(10,64-14)49(60)40(8)66-44)39(7)51(61)67-42(16-2)55(11,63)48(59)37(5)45(58)35(3)33-53(50,9)62/h35-42,44,46-50,52,59-60,62-63H,15-34H2,1-14H3/t35-,36-,37+,38+,39-,40+,41+,42-,44+,46+,47-,48-,49+,50-,52+,53-,54-,55-/m1/s1

Property Name	Value
Molecular Formula	C55H101N1O14
Molecular Weight	999.72
AlogP	8.6
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	24.0
Polar Surface Area	199.98
Heavy Atoms	70.0

Property Name

Value

Molecular Formula

C55H101N1O14

Molecular Weight

999.72

AlogP

8.6

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

24.0

Polar Surface Area

199.98

Heavy Atoms

70.0

Resources	Reference
NORMAN SUSDAT
PubChem	16051960
ChemSpider	10482181.0

Resources

Reference

NORMAN SUSDAT

PubChem

16051960

ChemSpider

10482181.0

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

ERYTHROMYCIN 2'-STEARATE

Structure

Physicochemical Descriptors

Cross References