Chem
J-GLOBAL ID：201607014604584392
Nikkaji number：J3.498.884F
Carba-B-PTX2
(2R,3S,7S,10R,11S,12R,15R,16R,18S,21S,22R,25R,27R,28E,30E,32R,34S,36R)-11,36-ジヒドロキシ-34-(2β,3α-ジヒドロキシ-4α-メチルテトラヒドロ-2H-ピラン-2-イル)-2,12,18,25,27,29-ヘキサメチル-14-オキソ-32,36-シクロ-3,7:12,15:16,21:18,21:22,25-ペンタエポキシ-7,10-メタノ-33-オキサヘキサトリアコンタン-28,30-ジエン酸1,36-ラクトン
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
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
Molecular formula： C48H72O13
Molecular formula furigana： C48-H72-O13
Molecular weight： 857.091
InChI：
InChI=1S/C48H72O13/c1-27-10-11-34-35(22-38(55-34)48(53)40(50)29(3)14-20-54-48)56-42(52)30(4)33-9-8-15-46(57-33)17-12-31(24-46)41(51)45(7)25-32(49)39(60-45)36-26-44(6)18-19-47(58-36,61-44)37-13-16-43(5,59-37)23-28(2)21-27/h10-11,21,28-31,33-41,50-51,53H,8-9,12-20,22-26H2,1-7H3/b11-10-,27-21-/t28-,29+,30+,31+,33-,34+,35+,36+,37+,38-,39-,40+,41-,43+,44-,45+,46-,47-,48+/m0/s1
InChI key：
SQPGIFNPVMOUDK-UHTPLBOGSA-N
SMILES：
C[C@@H]1CCO[C@](O)([C@@H]2C[C@H]3OC(=O)[C@H](C)[C@@H]4CCC[C@@]5(CC[C@H](C5)[C@H](O)[C@@]5(C)CC(=O)[C@H](O5)[C@H]5C[C@]6(C)CC[C@@](O6)(O5)[C@H]5CC[C@](C)(C[C@@H](C)/C=C(/C)\C=C/[C@H]3O2)O5)O4)[C@@H]1O
Systematic name (3)：
- (2R,3S,7S,10R,11S,12R,15R,16R,18S,21S,22R,25R,27R,28E,30E,32R,34S,36R)-11,36-ジヒドロキシ-34-(2β,3α-ジヒドロキシ-4α-メチルテトラヒドロ-2H-ピラン-2-イル)-2,12,18,25,27,29-ヘキサメチル-14-オキソ-32,36-シクロ-3,7:12,15:16,21:18,21:22,25-ペンタエポキシ-7,10-メタノ-33-オキサヘキサトリアコンタン-28,30-ジエン酸1,36-ラクトン
- (1S,2R,5R,7R,8Z,10Z,12R,14S,16R,19R,20S,24S,27R,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-ジヒドロキシ-4-メチルオキサン-2-イル]-28-ヒドロキシ-5,7,9,19,29,35-ヘキサメチル-13,17,38,39,40,42,43-ヘプタオキサオクタシクロ[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]トリテトラコンタ-8,10-ジエン-18,31-ジオン
- (1S,2R,5R,7R,8Z,10Z,12R,14S,16R,19R,20S,24S,27R,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,42,43-heptaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione
- (2R,3S,7S,10R,11S,12R,15R,16R,18S,21S,22R,25R,27R,28E,30E,32R,34S,36R)-11,36-Dihydroxy-34-(2β,3α-dihydroxy-4α-methyltetrahydro-2H-pyran-2-yl)-2,12,18,25,27,29-hexamethyl-14-oxo-32,36-cyclo-3,7:12,15:16,21:18,21:22,25-pentaepoxy-7,10-methano-33-oxahexatriacontane-28,30-dienoic acid 1,36-lactone
- Carba-B-PTX2
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