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name Structure Reference Source Properties Activities Metabolism

(1R,2S,6R,8S)-8-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one

AlkaPlorer ID: AK220164

Synonym: None

IUPAC Name: (3aR,4aS,8aR,8bS)-4a-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]-1,2,3a,8,8a,8b-hexahydro-[1]benzofuro[2,3-b]pyrrol-7-one

Structure

SMILES: O=C1C=C[C@]2(CCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]3[C@@H](CCN3C3=CC=C(CCO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)[C@H]2C1

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InChI: InChI=1S/C32H45NO14/c34-14-21-23(37)25(39)27(41)30(45-21)43-11-7-16-1-3-17(4-2-16)33-10-6-19-20-13-18(36)5-8-32(20,47-29(19)33)9-12-44-31-28(42)26(40)24(38)22(15-35)46-31/h1-5,8,19-31,34-35,37-42H,6-7,9-15H2/t19-,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1

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InChIKey: QCBWMDCBFUJLKV-PBKFSEAISA-N

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Properties Information

Molecule Weight: 667.7050000000006

TPSA？: 228.29999999999995

MolLogP？: -2.6811999999999907

Number of H-Donors: 8

Number of H-Acceptors: 15

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information