UNPD193162
AlkaPlorer ID: AK075817
Synonym: None
IUPAC Name: (Z)-6-[(2R,5R,8R,11R,12S)-8-benzyl-2,5,12-trimethyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-11-yl]hex-4-enamide
Structure
SMILES: C[C@@H]1C(O)=N[C@H](C)C(O)=N[C@H](C)C(O)=N[C@H](CC2=CC=CC=C2)C(O)=N[C@@H]1C/C=C\CCC(=N)O
InChI: InChI=1S/C25H35N5O5/c1-15-19(12-8-5-9-13-21(26)31)29-25(35)20(14-18-10-6-4-7-11-18)30-24(34)17(3)28-23(33)16(2)27-22(15)32/h4-8,10-11,15-17,19-20H,9,12-14H2,1-3H3,(H2,26,31)(H,27,32)(H,28,33)(H,29,35)(H,30,34)/b8-5-/t15-,16+,17+,19+,20+/m0/s1
InChIKey: CTSOUSRCWCZQCB-KSANXNSWSA-N
Source
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Properties Information
Molecule Weight: 485.5850000000002
TPSA？: 174.44
MolLogP？: 4.480770000000003
Number of H-Donors: 6
Number of H-Acceptors: 5
RingCount: 2