BC-3781
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-amino-2-hydroxycyclohexyl)sulfanylacetate
Molecular Identity
BC-3781
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-amino-2-hydroxycyclohexyl)sulfanylacetate
PubChem CID: 52918381
2D Structure
Properties
C28H45NO5S
Molecular Formula
507.70
Molecular Weight
g/mol
507.3018
Exact Mass
Da
4.3
XLogP
Drug-like (Lipinski: < 5)
135
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
7
H-Bond Acceptors
851
Complexity
SMILES
Canonical SMILES
SMILES: CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC4CCC(CC4O)N)CIsomeric SMILES
SMILES: C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC4CCC(CC4O)N)CSynonyms(8)
BC-37811061872-97-6RefChem:561142BC 3781BC-3781 intravenousSCHEMBL20885471DB12430Q27263341
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to BC-3781
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