EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	46L30W9XBB

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

46L30W9XBB


InChI Key	HHQKNFDAEDTRJK-UHFFFAOYSA-N
Smiles	O=C(OC1CC(OC2C=CC(C)CC(C)C(OC(=O)CC3(O)OC(C(=CCCC2)C)C(=CC3)C)C(C)CC(C)C(O)C(C(=O)CC)C)OC(C)C1O)N
InChI	InChI=1/C41H67NO11/c1-10-32(43)29(8)36(45)26(5)20-28(7)38-27(6)19-23(2)15-16-31(50-35-21-33(51-40(42)47)37(46)30(9)49-35)14-12-11-13-24(3)39-25(4)17-18-41(48,53-39)22-34(44)52-38/h13,15-17,23,26-31,33,35-39,45-46,48H,10-12,14,18-22H2,1-9H3,(H2,42,47)

InChI Key

HHQKNFDAEDTRJK-UHFFFAOYSA-N

Smiles

O=C(OC1CC(OC2C=CC(C)CC(C)C(OC(=O)CC3(O)OC(C(=CCCC2)C)C(=CC3)C)C(C)CC(C)C(O)C(C(=O)CC)C)OC(C)C1O)N

InChI

InChI=1/C41H67NO11/c1-10-32(43)29(8)36(45)26(5)20-28(7)38-27(6)19-23(2)15-16-31(50-35-21-33(51-40(42)47)37(46)30(9)49-35)14-12-11-13-24(3)39-25(4)17-18-41(48,53-39)22-34(44)52-38/h13,15-17,23,26-31,33,35-39,45-46,48H,10-12,14,18-22H2,1-9H3,(H2,42,47)

Property Name	Value
Molecular Formula	C41H67NO11
Molecular Weight	749.47
AlogP	6.46
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	10.0
Polar Surface Area	185.06
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C41H67NO11

Molecular Weight

749.47

AlogP

6.46

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

10.0

Polar Surface Area

185.06

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	33538-71-5
NORMAN SUSDAT
FDA SRS	46L30W9XBB
PubChem	72754915

Resources

Reference

CAS NUMBER

33538-71-5

NORMAN SUSDAT

FDA SRS

46L30W9XBB

PubChem

72754915

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

VENTURICIDIN B, 3'-CARBAMATE

Structure

Physicochemical Descriptors

Cross References