BMS-184476

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Synonyms
Status
Molecule Category Free-form
UNII 3811W2NBZ8
EPA CompTox DTXSID30873340

Structure

InChI Key UBJAHGAUPNGZFF-XOVTVWCYSA-N
Smiles CSCO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C
InChI
InChI=1S/C49H55NO14S/c1-27-33(62-45(57)38(53)37(30-17-11-8-12-18-30)50-43(55)31-19-13-9-14-20-31)24-49(58)42(63-44(56)32-21-15-10-16-22-32)40-47(6,41(54)39(61-28(2)51)36(27)46(49,4)5)34(60-26-65-7)23-35-48(40,25-59-35)64-29(3)52/h8-22,33-35,37-40,42,53,58H,23-26H2,1-7H3,(H,50,55)/t33-,34-,35+,37-,38+,39+,40-,42-,47+,48-,49+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H55NO14S
Molecular Weight 914.04
AlogP 5.08
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 13.0
Polar Surface Area 210.29
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 65.0

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL4297267
DrugBank DB12633
FDA SRS 3811W2NBZ8
PubChem 6918461
SureChEMBL SCHEMBL12168429
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