WS9326B
AlkaPlorer ID: AK045656
Synonym: None
IUPAC Name: (E)-N-[(3S,6S,9S,12R,15S,21S,22R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enamide
Structure
SMILES: CCC/C=C\C1=CC=CC=C1/C=C/C(O)=N[C@@H]1C(=O)N(C)C(CC2=CC=C(O)C=C2)C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](CC2=CC=CC=C2)C(O)=N[C@@H]([C@H](C)O)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CO)C(=O)O[C@@H]1C
InChI: InChI=1S/C54H70N8O13/c1-7-8-10-17-36-18-13-14-19-37(36)22-25-45(67)60-47-33(5)75-54(74)42(30-63)59-49(69)41(29-44(55)66)58-52(72)46(32(4)64)61-50(70)40(27-34-15-11-9-12-16-34)56-48(68)39(26-31(2)3)57-51(71)43(62(6)53(47)73)28-35-20-23-38(65)24-21-35/h9-25,31-33,39-43,46-47,63-65H,7-8,26-30H2,1-6H3,(H2,55,66)(H,56,68)(H,57,71)(H,58,72)(H,59,69)(H,60,67)(H,61,70)/b17-10-,25-22+/t32-,33+,39-,40+,41-,42-,43?,46-,47-/m0/s1
InChIKey: HKTQYGAHUGACSO-NKZVMJSQSA-N
Source
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Properties Information
Molecule Weight: 1039.197
TPSA？: 346.92
MolLogP？: 6.771570000000006
Number of H-Donors: 11
Number of H-Acceptors: 13
RingCount: 4
Activities Information
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