EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3RGQ4B6E87

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3RGQ4B6E87


InChI Key	MEGKRPMNPGTIIG-FPAXJKHWSA-N
Smiles	CN(C)[C@H]1[C@@H]2CC3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)NCN4CCN(CCO)CC4)C(=O)c5c(O)cccc5[C@@]3(C)O.CC6(C)S[C@@H]7[C@H](NC(=O)COc8ccccc8)C(=O)N7[C@H]6C(=O)O
InChI	InChI=1/C29H38N4O9.C16H18N2O5S/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34;1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h4-6,16-17,22,34-35,37-38,41-42H,7-14H2,1-3H3,(H,30,40);3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)

InChI Key

MEGKRPMNPGTIIG-FPAXJKHWSA-N

Smiles

CN(C)[C@H]1[C@@H]2CC3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)NCN4CCN(CCO)CC4)C(=O)c5c(O)cccc5[C@@]3(C)O.CC6(C)S[C@@H]7[C@H](NC(=O)COc8ccccc8)C(=O)N7[C@H]6C(=O)O

InChI

InChI=1/C29H38N4O9.C16H18N2O5S/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34;1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h4-6,16-17,22,34-35,37-38,41-42H,7-14H2,1-3H3,(H,30,40);3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)

Property Name	Value
Molecular Formula	C45H56N6O14S
Molecular Weight	936.36
AlogP	1.36
Hydrogen Bond Acceptor	17.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	11.0
Polar Surface Area	297.26
Heavy Atoms	66.0

Property Name

Value

Molecular Formula

C45H56N6O14S

Molecular Weight

936.36

AlogP

1.36

Hydrogen Bond Acceptor

17.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

11.0

Polar Surface Area

297.26

Heavy Atoms

66.0

Resources	Reference
CAS NUMBER	4599-60-4
NORMAN SUSDAT
FDA SRS	3RGQ4B6E87

Resources

Reference

CAS NUMBER

4599-60-4

NORMAN SUSDAT

FDA SRS

3RGQ4B6E87

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

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