EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8T7T79P87L

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8T7T79P87L


InChI Key	XGIHQYAWBCFNPY-XJPBEKSPSA-N
Smiles	CC(C)c1ccc2c(CCC3[C@@](C)(CCC[C@]23C)CNCCNC[C@]4(C)CCC[C@@]5(C)C4CCc6cc(ccc56)C(C)C)c1.CC7(C)SC8C(NC(=O)COc9ccccc9)C(=O)N8C7C(O)=O
InChI	InChI=1S/C42H64N2/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3/t37?,38?,39-,40-,41+,42+/m0/s1

InChI Key

XGIHQYAWBCFNPY-XJPBEKSPSA-N

Smiles

CC(C)c1ccc2c(CCC3[C@@](C)(CCC[C@]23C)CNCCNC[C@]4(C)CCC[C@@]5(C)C4CCc6cc(ccc56)C(C)C)c1.CC7(C)SC8C(NC(=O)COc9ccccc9)C(=O)N8C7C(O)=O

InChI

InChI=1S/C42H64N2/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3/t37?,38?,39-,40-,41+,42+/m0/s1

Property Name	Value
Molecular Formula	C42H64N2
Molecular Weight	596.51
AlogP	9.83
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	24.06
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C42H64N2

Molecular Weight

596.51

AlogP

9.83

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

24.06

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	6591-72-6
NORMAN SUSDAT
FDA SRS	8T7T79P87L

Resources

Reference

CAS NUMBER

6591-72-6

NORMAN SUSDAT

FDA SRS

8T7T79P87L

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

PENICILLIN V HYDRABAMINE

Structure

Physicochemical Descriptors

Cross References