Chem
J-GLOBAL ID:200907003460830035   Nikkaji number:J2.655.788G

2β,3α-Bis(sulfooxy)-4β-hydroxy-14-methyl-17β-[(1R)-1-methyl-4-(2-iodo-3-furanyl)pentyl]androsta-9(11)-ene-6α-sulfonic acid

2β,3α-ビス(スルホオキシ)-4β-ヒドロキシ-14-メチル-17β-[(1R)-1-メチル-4-(2-ヨード-3-フラニル)ペンチル]アンドロスタ-9(11)-エン-6α-スルホン酸
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: C30H45IO13S3
Molecular formula furigana: C30-H45-I-O13-S3
Molecular weight: 836.760
InChI: InChI=1S/C30H45IO13S3/c1-16(18-10-13-42-27(18)31)6-7-17(2)19-8-11-30(5)21-14-23(45(33,34)35)24-25(32)26(44-47(39,40)41)22(43-46(36,37)38)15-28(24,3)20(21)9-12-29(19,30)4/h9-10,13,16-17,19,21-26,32H,6-8,11-12,14-15H2,1-5H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)/t16?,17-,19-,21-,22+,23+,24?,25-,26-,28-,29-,30+/m1/s1
InChI key: BSRWADVZYUOEQU-CYIFILDTSA-N
SMILES: C[C@H](CCC(C)c1ccoc1I)[C@H]1CC[C@@]2(C)[C@@H]3C[C@@H](C4[C@@H](O)[C@H](OS(=O)(=O)O)[C@H](C[C@]4(C)C3=CC[C@]12C)OS(=O)(=O)O)S(=O)(=O)O
Systematic name  (3):
  • 2β,3α-ビス(スルホオキシ)-4β-ヒドロキシ-14-メチル-17β-[(1R)-1-メチル-4-(2-ヨード-3-フラニル)ペンチル]アンドロスタ-9(11)-エン-6α-スルホン酸
  • (1R,3aS,3bS,5S,6R,7S,8S,9aS,11aR)-6-ヒドロキシ-1-[(2R)-5-(2-ヨードフラン-3-イル)ヘキサン-2-イル]-3a,9a,11a-トリメチル-7,8-ビス(スルホオキシ)-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-シクロペンタ[a]フェナントレン-5-スルホン酸
  • (1R,3aS,3bS,5S,6R,7S,8S,9aS,11aR)-6-hydroxy-1-[(2R)-5-(2-iodofuran-3-yl)hexan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthrene-5-sulfonic acid
Other name (1):
  • 2β,3α-Bis(sulfooxy)-4β-hydroxy-14-methyl-17β-[(1R)-1-methyl-4-(2-iodo-3-furanyl)pentyl]androsta-9(11)-ene-6α-sulfonic acid
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