(2S,3R,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[[[(E,2R,3S)-3-[2-(methylamino)ethyl]-6-phenyl-2-(1H-pyrrol-3-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid
AlkaPlorer ID: AK222929
Synonym: None
IUPAC Name: (2S,3R,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[[[(E,2R,3S)-3-[2-(methylamino)ethyl]-6-phenyl-2-(1H-pyrrol-3-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid
Structure
SMILES: CNCC[C@H](C/C=C/C1=CC=CC=C1)[C@H](CNC[C@]1(O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=C(C(N)=O)OC3=C2)O[C@H](C(=O)O)[C@@H](O)[C@@]1(O)C=O)CC1=CNC=C1
InChI: InChI=1S/C44H48N4O12/c1-46-18-17-28(9-5-8-26-6-3-2-4-7-26)30(20-27-16-19-47-22-27)23-48-24-43(56)42(60-38(41(54)55)39(52)44(43,57)25-49)58-32-14-15-33-34(21-32)59-37(40(45)53)35(36(33)51)29-10-12-31(50)13-11-29/h2-8,10-16,19,21-22,25,28,30,38-39,42,46-48,50,52,56-57H,9,17-18,20,23-24H2,1H3,(H2,45,53)(H,54,55)/b8-5+/t28-,30-,38-,39+,42+,43-,44-/m0/s1
InChIKey: OKEKVUWYSPBXTP-BBYAMXRISA-N
Reference
PubChem CID: 163153984
Source
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Properties Information
Molecule Weight: 824.8840000000004
TPSA？: 266.9
MolLogP？: 2.5806000000000004
Number of H-Donors: 9
Number of H-Acceptors: 13
RingCount: 6
Activities Information
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