PEGAMOTECAN

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Synonyms
Status
Molecule Category Free-form
UNII ZY7ZTE7LFH
EPA CompTox DTXSID70206835

Structure

InChI Key DZNNFZGDBUXWMV-ZUWDIFAMSA-N
Smiles CC[C@@]1(OC(=O)[C@H](C)NC(=O)COCCOCC(=O)N[C@@H](C)C(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChI
InChI=1S/C52H48N6O14/c1-5-51(35-19-39-43-31(17-29-11-7-9-13-37(29)55-43)21-57(39)45(61)33(35)23-69-49(51)65)71-47(63)27(3)53-41(59)25-67-15-16-68-26-42(60)54-28(4)48(64)72-52(6-2)36-20-40-44-32(18-30-12-8-10-14-38(30)56-44)22-58(40)46(62)34(36)24-70-50(52)66/h7-14,17-20,27-28H,5-6,15-16,21-26H2,1-4H3,(H,53,59)(H,54,60)/t27-,28-,51-,52-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C52H48N6O14
Molecular Weight 980.98
AlogP 3.32
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 15.0
Polar Surface Area 251.64
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 72.0

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL3989476
FDA SRS ZY7ZTE7LFH
PubChem 11297617
ZINC ZINC000150340267
CONTENTS