Chem
J-GLOBAL ID：200907070689323128   Nikkaji number：J581.077I

Carnosifloside I

カルノシフロシドI
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C42H68O13
Molecular formula furigana： C42-H68-O13
Molecular weight： 780.993
InChI： InChI=1S/C42H68O13/c1-21(19-52-37-36(51)34(49)32(47)27(55-37)20-53-38-35(50)33(48)31(46)26(18-43)54-38)9-8-10-22(2)23-15-16-40(5)28-13-11-24-25(12-14-29(44)39(24,3)4)42(28,7)30(45)17-41(23,40)6/h9,11,22-23,25-29,31-38,43-44,46-51H,8,10,12-20H2,1-7H3/b21-9+/t22-,23-,25-,26-,27-,28+,29+,31-,32-,33+,34+,35-,36-,37-,38-,40+,41-,42+/m1/s1
InChI key： FHOKVOIILRHONR-NOLKYRRZSA-N
SMILES： C[C@H](CC/C=C(\C)/CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
Systematic name  (3)：
  • (3β,9β,10α,24E)-26-[(6-O-β-D-グルコピラノシル-β-D-グルコピラノシル)オキシ]-3-ヒドロキシ-9-メチル-19-ノルラノスタ-5,24-ジエン-11-オン
  • (1R,3aS,3bS,7S,9aR,9bR,11aR)-7-ヒドロキシ-3a,6,6,9b,11a-ペンタメチル-1-[(2R,5E)-6-メチル-7-{[(2R,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-({[(2R,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}メチル)オキサン-2-イル]オキシ}ヘプタ-5-エン-2-イル]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-10-オン
  • (1R,3aS,3bS,7S,9aR,9bR,11aR)-7-hydroxy-3a,6,6,9b,11a-pentamethyl-1-[(2R,5E)-6-methyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-10-one
Other name (3)：
  • カルノシフロシドI
  • Carnosifloside I
  • (3β,9β,10α,24E)-26-[(6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-3-hydroxy-9-methyl-19-norlanosta-5,24-dien-11-one
CAS registry number： 109985-90-2
KEGG COMPOUND： C08790
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