Chem
J-GLOBAL ID:200907042712200060   Nikkaji number:J1.208.116B

Crellastatin M

クレラスタチンM
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: C58H88Na2O15S2
Molecular formula furigana: C58-H88-NA2-O15-S2
Molecular weight: 1135.430
InChI: InChI=1S/C58H90O15S2.2Na/c1-30(2)34-22-32(4)43(17-12-31(3)37-13-15-39-35-24-45(72-74(63,64)65)49-51(6,7)57(61)47(59)26-55(49,28-69-57)41(35)18-20-53(37,39)10)71-44(23-34)33(5)38-14-16-40-36-25-46(73-75(66,67)68)50-52(8,9)58(62)48(60)27-56(50,29-70-58)42(36)19-21-54(38,40)11;;/h31-34,37-40,43-50,59-62H,1,12-29H2,2-11H3,(H,63,64,65)(H,66,67,68);;/q;2*+1/p-2/t31-,32+,33+,34+,37-,38-,39+,40+,43+,44-,45+,46+,47+,48+,49?,50?,53-,54-,55+,56+,57+,58+;;/m1../s1
InChI key: YDDINNNBBODGDK-RNPTWHMPSA-L
SMILES: C[C@H](CC[C@@H]1O[C@H](C[C@H](C[C@@H]1C)C(=C)C)[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]12CO[C@@](O)([C@@H](O)C1)C(C)(C)C2[C@H](C3)OS(=O)(=O)O[Na])[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]12CO[C@@](O)([C@@H](O)C1)C(C)(C)C2[C@H](C3)OS(=O)(=O)O[Na]
Systematic name  (3):
  • (22R,24S,24′S,25′S)-4,4,4′,4′-テトラメチル-3β,19:3′β,19′:22,24′-トリエポキシ-24,26′-ビコレスタン-8,8′,25-トリエン-2β,2′β,3,3′,6α,6′α-ヘキサオール6,6′-ビス(硫酸ナトリウム)
  • (1R,5R,6R,9R,12S,15R,19S)-6-[(1S)-1-[(2R,4S,6S,7S)-7-[(3R)-3-[(1R,5R,6R,9R,12S,15R,19S)-15,19-ジヒドロキシ-5,14,14-トリメチル-12-{[(ソジオオキシ)スルホニル]オキシ}-16-オキサペンタシクロ[13.2.2.01,13.02,10.05,9]ノナデカ-2(10)-エン-6-イル]ブチル]-6-メチル-4-(プロパ-1-エン-2-イル)オキセパン-2-イル]エチル]-15,19-ジヒドロキシ-5,14,14-トリメチル-16-オキサペンタシクロ[13.2.2.01,13.02,10.05,9]ノナデカ-2(10)-エン-12-イル ナトリウム スルファート
  • (1R,5R,6R,9R,12S,15R,19S)-6-[(1S)-1-[(2R,4S,6S,7S)-7-[(3R)-3-[(1R,5R,6R,9R,12S,15R,19S)-15,19-dihydroxy-5,14,14-trimethyl-12-{[(sodiooxy)sulfonyl]oxy}-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-6-yl]butyl]-6-methyl-4-(prop-1-en-2-yl)oxepan-2-yl]ethyl]-15,19-dihydroxy-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-12-yl sodium sulfate
Other name (3):
  • (22R,24S,24′S,25′S)-4,4,4′,4′-Tetramethyl-3β,19:3′β,19′:22,24′-triepoxy-24,26′-bicholestane-8,8′,25-triene-2β,2′β,3,3′,6α,6′α-hexol 6,6′-bis(sulfuric acid sodium) salt
  • クレラスタチンM
  • Crellastatin M
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