DINALBUPHINE SEBACATE

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UKNOWN
UNII: 464OXX39Y6

Structure
InChI Key ALOIOAGKUOQNID-ITCIXCFHSA-N
Smile O=C(CCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChI
InChI=1S/C52H68N2O10/c55-35-19-21-51(59)39-27-33-15-17-37(45-43(33)49(51,47(35)63-45)23-25-53(39)29-31-9-7-10-31)61-41(57)13-5-3-1-2-4-6-14-42(58)62-38-18-16-34-28-40-52(60)22-20-36(56)48-50(52,44(34)46(38)64-48)24-26-54(40)30-32-11-8-12-32/h15-18,31-32,35-36,39-40,47-48,55-56,59-60H,1-14,19-30H2/t35-,36-,39+,40+,47-,48-,49-,50-,51+,52+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C52H68N2O10
Molecular Weight 881.12
AlogP 5.95
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 15.0
Polar Surface Area 158.46
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 64.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1823241
DrugBank DB15341
FDA SRS 464OXX39Y6
ZINC ZINC000169295041
CONTENTS