EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E907BNQ7SH
EPA CompTox	DTXSID4046361

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E907BNQ7SH

EPA CompTox

DTXSID4046361


InChI Key	IUPCWCLVECYZRV-DIPWYQAOSA-N
Smiles	CCC1C(C2[C@@](O2)(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)CC=O)C)C)C
InChI	InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3/b12-10+/t17-,18-,19+,20?,21+,22+,24-,25?,27-,28-,29?,30+,31+/m1/s1

InChI Key

IUPCWCLVECYZRV-DIPWYQAOSA-N

Smiles

CCC1C(C2[C@@](O2)(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)CC=O)C)C)C

InChI

InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3/b12-10+/t17-,18-,19+,20?,21+,22+,24-,25?,27-,28-,29?,30+,31+/m1/s1

Property Name	Value
Molecular Formula	C31H51N1O9
Molecular Weight	581.36
AlogP	2.67
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	135.13
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C31H51N1O9

Molecular Weight

581.36

AlogP

2.67

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

135.13

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	35834-26-5
NORMAN SUSDAT
FDA SRS	E907BNQ7SH
PubChem	12922658
ChemSpider	16736170.0

Resources

Reference

CAS NUMBER

35834-26-5

NORMAN SUSDAT

FDA SRS

E907BNQ7SH

PubChem

12922658

ChemSpider

16736170.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

ROSARAMICIN

Structure

Physicochemical Descriptors

Cross References