Solamargine
AlkaPlorer ID: AK000131
Synonym: '', 'beta-Solamarine', 'Solamargine', '?-Solanigrine'
IUPAC Name: 2-[4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Structure
SMILES: CC1OC(OC2C(CO)OC(O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CN8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1O
InChI: InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21?,22?,24+,25-,26+,27+,28+,29?,30+,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43+,44+,45-/m1/s1
InChIKey: MBWUSSKCCUMJHO-PUQINFEQSA-N
Source
Properties Information
Molecule Weight: 868.0710000000006
TPSA？: 238.48
MolLogP？: 0.8147000000000058
Number of H-Donors: 9
Number of H-Acceptors: 16
RingCount: 9
Activities Information
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