他克莫司一水合物

英文別名：15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone,5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propenyl)-,monohydrate, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)- (9CI);15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone,5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[2-(4-hydroxy-3-methoxycyclohexyl)-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propenyl)-,monohydrate,[3S-[3R*[E(1S*,3S*,4S*)],4S*,5R*,8S*,9E,12R*,14R*,15S*,16R*,18S*,19S*,26aR*]]-;Tsukubaenolide hydrate;

CAS No.：109581-93-3

分 子 式：C44H69**2H2O

分 子 量：822.16

沸 點：871.7 °C at 760 mmHg

閃 光 點：481 °C

Inchi：InChI=1/C44H69**2.H2O/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7;/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3;1H2/b25-19+,27-21+;/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+;/m0./s1

儲存條件：20°C

危險類別碼：R25

危險品運輸編號：UN 2811

安全說明：S45

計算化學數據

編輯 播報

分子量:804.01816 [g/mol]

分子式:C₄₄H₆₉NO₁₂

疏水參數計算參考值（XlogP）:2.7

氫鍵供體數量:3

氫鍵受體數量:12

可旋轉化學鍵數量:7

互變異構體數量:5

準確質量:803.481977

同位素質量:803.481977

拓撲分子極性表面積（TPSA）:178