Chem
J-GLOBAL ID:201807001915079845
Nikkaji number:J3.729.521C
methyl (2S,3S,4S,5R,6R)-6-{2-[(1R,3aS,3bS,5aS,7R,9aS,9bS,10S,11aS)-1,7,10-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-3,4,5-trihydroxyoxane-2-carboxylate
ATHF-21G
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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:
C28 H44 O11
Molecular formula furigana:
C28-H44-O11
Molecular weight:
556.649
InChI:
InChI=1S/C28H44O11/c1-26-8-6-14(29)10-13(26)4-5-15-16-7-9-28(36,27(16,2)11-17(30)19(15)26)18(31)12-38-25-22(34)20(32)21(33)23(39-25)24(35)37-3/h13-17,19-23,25,29-30,32-34,36H,4-12H2,1-3H3/t13-,14+,15-,16-,17-,19+,20-,21-,22+,23-,25+,26-,27-,28-/m0/s1
InChI key:
SJMAYJSZIVFUCG-GCRJIMEOSA-N
SMILES:
C(C(=O)[C@]1(CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)[C@H]3[C@H](C[C@]12C)O)O)O)O[C@@H]1O[C@H](C(=O)OC)[C@H]([C@@H]([C@H]1O)O)O
Systematic name (3):
3α,11β,17-トリヒドロキシ-21-(6-O-メチル-6-オキソ-β-D-グルコピラノシルオキシ)-5α-プレグナン-20-オン
メチル (2S,3S,4S,5R,6R)-6-{2-[(1R,3aS,3bS,5aS,7R,9aS,9bS,10S,11aS)-1,7,10-トリヒドロキシ-9a,11a-ジメチル-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-1-イル]-2-オキソエトキシ}-3,4,5-トリヒドロキシオキサン-2-カルボキシラート
methyl (2S,3S,4S,5R,6R)-6-{2-[(1R,3aS,3bS,5aS,7R,9aS,9bS,10S,11aS)-1,7,10-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-3,4,5-trihydroxyoxane-2-carboxylate
Other name (3):
メチル (2S,3S,4S,5R,6R)-6-{2-[(1R,3aS,3bS,5aS,7R,9aS,9bS,10S,11aS)-1,7,10-トリヒドロキシ-9a,11a-ジメチル-テトラデカヒドロシクロペンタ[a]フェナントレン-1-イル]-2-オキソエトキシ}-3,4,5-トリヒドロキシオキサン-2-カルボキシラート
methyl (2S,3S,4S,5R,6R)-6-{2-[(1R,3aS,3bS,5aS,7R,9aS,9bS,10S,11aS)-1,7,10-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-3,4,5-trihydroxyoxane-2-carboxylate
ATHF-21G
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