| 2D Structure | |
| CID | 71307460 |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| InChI | InChI=1S/C54H92O24/c1-22(23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)39(64)35(60)27(19-56)73-47)9-13-33(51(4,5)70)77-49-45(78-48-44(69)40(65)36(61)28(20-57)74-48)41(66)37(62)29(75-49)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-49,55-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,52+,53-,54+/m1/s1 |
| InChI Key | XJIPREFALCDWRQ-UYQGGQRHSA-N |
| Canonical SMILES | None |
| Isomeric SMILES | None |
| Molecular Formula | C54H92O24 |
| Molecular Weight | 1125.3 |
| synonyms | ['Siamenoside I', '126105-12-2', 'RefChem:182781', '(2R,3R,4S,5S,6R)-2-(((2R,3S,4S,5R,6S)-3,4-dihydroxy-6-((3R,6R)-2-hydroxy-6-((3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methylheptan-3-yl)oxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol', '(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'SHIKONIN(SH)', 'L34LUJ2UPB', 'SiamenosideI', 'Siamenoside-I', 'MFCD12546129', 'UNII-L34LUJ2UPB', 'Siamenoside I (Standard)', 'orb1297208', 'orb3139595', 'SCHEMBL17920751', 'HY-N0612R', 'CHEBI:228908', 'HY-N0612', 'AKOS032945094', 'CS-6012', 'EBC-616233', 'OS44892', 'AS-56369', 'DA-77833', '(3.BETA.,9.BETA.,10.ALPHA.,11.ALPHA.,24R)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-11,25-DIHYDROXY-9-METHYL-19-NORLANOST-5-EN-24-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->6))-.BETA.-D-GLUCOPYRANOSIDE', '(3beta,9beta,10alpha,11alpha,24R)-3-(beta-D-Glucopyranosyloxy)-11,25-dihydroxy-9-methyl-19-norlanost-5-en-24-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->6))-beta-D-glucopyranoside', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,9.BETA.,10.ALPHA.,11.ALPHA.,24R)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-11,25-DIHYDROXY-9-METHYL-19-NORLANOST-5-EN-24-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->6))-', 'beta-D-Glucopyranoside, (3beta,9beta,10alpha,11alpha,24R)-3-(beta-D-glucopyranosyloxy)-11,25-dihydroxy-9-methyl-19-norlanost-5-en-24-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->6))-'] |
From Pubchem