4a,7:14a,17:26a,29:36a,39-Tetrametheno-6H,16H,28H,38H-tetrabenzo(b,j,t,b1)(1,9,19,27)tetraoxacyclohexatriacontin-6,8,16,18,28,30,38,40(4H,10aH,22aH,32aH)-octone, 3,13,14,25,26,35,36,44a-octahydro-45,46,47,48-tetrahydroxy-2,12,24,34-tetrakis(hydroxymethyl)-3,10a,13,19,22a,25,32a,35,41,44a-decamethyl-
基本情報
- CAS
140448-01-7- 標準SMILES
C/C1=C\C=C\C2(C)C=C(CO)C(C)CC23OC([O-])C(C3=O)C(O)/C=C/C2(C)C=C(CO)C(C)CC23OC([O-])C(C3=O)C(O)/C(C)=C/C=C/C2C=C(CO)C(C)CC23OC([O-])C(C3=O)C(O)/C=C/C2(C)C=C(CO)C(C)CC23OC([O-])C(C3=O)C1O- InChIKey
IHGDQGZRDDHNHN-BMOXXYDWSA-N- 分子式
- C65H82O20-4
- 平均分子量
- 1,183.3 g/mol
- 単同位体質量
- 1,182.539945
名称と識別子
- 優先名称
- 4a,7:14a,17:26a,29:36a,39-Tetrametheno-6H,16H,28H,38H-tetrabenzo(b,j,t,b1)(1,9,19,27)tetraoxacyclohexatriacontin-6,8,16,18,28,30,38,40(4H,10aH,22aH,32aH)-octone, 3,13,14,25,26,35,36,44a-octahydro-45,46,47,48-tetrahydroxy-2,12,24,34-tetrakis(hydroxymethyl)-3,10a,13,19,22a,25,32a,35,41,44a-decamethyl-
- IUPAC
- (7E,19E,21E,33E,45E,47E)-9,23,35,49-tetrahydroxy-4,16,30,42-tetrakis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-53,54,55,56-tetraoxo-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-11,25,37,51-tetrolate
名称と別名
BU-3889V D34a,7:14a,17:26a,29:36a,39-Tetrametheno-6H,16H,28H,38H-tetrabenzo(b,j,t,b1)(1,9,19,27)tetraoxacyclohexatriacontin-6,8,16,18,28,30,38,40(4H,10aH,22aH,32aH)-octone, 3,13,14,25,26,35,36,44a-octahydro-45,46,47,48-tetrahydroxy-2,12,24,34-tetrakis(hydroxymethyl)-3,10a,13,19,22a,25,32a,35,41,44a-decamethyl-4a,7:14a,17:26a,29:36a,39-Tetrametheno-6H,16H,28H,38H-tetrabenzo[b,j,t,b1][1,9,19,27]tetraoxacyclohexatriacontin-6,8,16,18,28,30,38,40(4H,10aH,22aH,32aH)-octone, 3,13,14,25,26,35,36,44a-octahydro-45,46,47,48-tetrahydroxy-2,12,24,34-tetrakis(hydroxymethyl)-3,10a,13,19,22a,25,32a,35,41,44a-decamethyl-(7E,19E,21E,33E,45E,47E)-9,23,35,49-tetrahydroxy-4,16,30,42-tetrakis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-53,54,55,56-tetraoxo-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-11,25,37,51-tetrolateoctahydroxy-tetrakis(hydroxymethyl)-nonamethyl-[?]tetrone
データベース識別子
- CAS
物性
構造計算による物性
- XLogP
- 3.7
- 極性表面積
- 359 Ų
- 水素結合供与体数
- 8
- 水素結合受容体数
- 20
- 回転可能結合数
- 4
- 重原子数
- 85
- 形式電荷
- -4
- 複雑度
- 3,000
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