AFELETECAN HYDROCHLORIDE

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Synonyms
Status
Molecule Category Salt-form
UNII DTJ7VPW43J

Structure

InChI Key XQWYWSHYKUJQDC-NZGUGFNHSA-N
Smiles CC[C@@]1(OC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]cn2)NC(=S)Nc2ccc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]3O)cc2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl
InChI
InChI=1S/C45H49N7O11S.ClH/c1-6-45(30-17-33-35-25(15-24-9-7-8-10-31(24)49-35)19-52(33)40(56)29(30)20-60-43(45)58)63-41(57)34(22(2)3)51-39(55)32(16-27-18-46-21-47-27)50-44(64)48-26-11-13-28(14-12-26)62-42-37(54)38(59-5)36(53)23(4)61-42;/h7-15,17-18,21-23,32,34,36-38,42,53-54H,6,16,19-20H2,1-5H3,(H,46,47)(H,51,55)(H2,48,50,64);1H/t23-,32-,34-,36+,37-,38+,42+,45-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H50ClN7O11S
Molecular Weight 932.45
AlogP 2.95
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 13.0
Polar Surface Area 237.48
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 64.0

Cross References

Resources Reference
ChEMBL CHEMBL4297664
FDA SRS DTJ7VPW43J
PubChem 9962982
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