(2R,3'S,4aR,5'E,8'S,9'R,9aR)-8'-{6-[(1S)-3-(2-ammonioethyl)cyclopent-2-en-1-yl]hexyl}-9-hydroxy-9'-(4-hydroxy-3-pentylphenyl)-3,4,4a,9a-tetrahydro-1H-spiro[anthracene-2,2'-bicyclo[9.3.1]pentadecane]-1'(15'),5',11',13'-tetraene-3'-carboxylate
AlkaPlorer ID: AK217161
Synonym: None
IUPAC Name: (3R,3'S,4aR,5'Z,8'S,9'R,9aR)-8'-[6-[(1S)-3-(2-aminoethyl)cyclopent-2-en-1-yl]hexyl]-10-hydroxy-9'-(4-hydroxy-3-pentylphenyl)spiro[2,4,4a,9a-tetrahydro-1H-anthracene-3,2'-bicyclo[9.3.1]pentadeca-1(14),5,11(15),12-tetraene]-3'-carboxylic acid
Structure
SMILES: CCCCCC1=CC([C@@H]2CC3=CC=CC(=C3)[C@@]3(CC[C@@H]4C=C5C=CC=CC5=C(O)[C@@H]4C3)[C@@H](C(=O)O)C/C=C\C[C@@H]2CCCCCC[C@@H]2C=C(CCN)CC2)=CC=C1O
InChI: InChI=1S/C53H69NO4/c1-2-3-6-19-44-35-42(25-26-50(44)55)47-33-39-15-13-20-45(32-39)53(29-27-43-34-41-18-9-11-21-46(41)51(56)48(43)36-53)49(52(57)58)22-12-10-17-40(47)16-8-5-4-7-14-37-23-24-38(31-37)28-30-54/h9-13,15,18,20-21,25-26,31-32,34-35,37,40,43,47-49,55-56H,2-8,14,16-17,19,22-24,27-30,33,36,54H2,1H3,(H,57,58)/b12-10-/t37-,40-,43+,47+,48+,49+,53-/m0/s1
InChIKey: XLEVLAMRFYQXED-VDOAPLEHSA-N
Source
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Properties Information
Molecule Weight: 784.1379999999994
TPSA？: 103.78
MolLogP？: 10.958599999999992
Number of H-Donors: 4
Number of H-Acceptors: 4
RingCount: 7
Activities Information
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