(21R)-Hydroxy Rifabutin
基本情報
- CAS
185803-93-4- 標準SMILES
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)/C(C)=C\C=C\[C@@](C)(O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C- InChIKey
UBULPNXCDSBZMJ-KFTMIDLWSA-N- 分子式
- C46H62N4O12
- 平均分子量
- 863 g/mol
- 単同位体質量
- 862.43642343
名称と識別子
- 優先名称
- (21R)-Hydroxy Rifabutin
- IUPAC
- [(7S,9E,11S,12R,13S,14R,15R,16S,17R,18R,19E,21Z)-2,15,17,18,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate
名称と別名
(21R)-Hydroxy RifabutinN78A2F8BV7(9S,12E,14S,15R,16S,17R,18R,19S,20R,21R,22E,24Z)-16-(Acetyloxy)-6,18,20,21-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)spiro[9,4-(epoxypentadeca[1,11,13]trienimino)-2H-furo[2',3':7,8]naphth[1,2-d]imidazole-2,4'-piperidine]-5,10,26(3H,9H)-trione16-(Acetyloxy)-6,18,20,21-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)spiro[9,4-(epoxypentadeca[1,11,13]trienimino)-2H-furo[2',3':7,8]naphth[1,2-d]imidazole-2,4'-piperidine]-5,10,26(3H,9H)-trione, (9S,12E,14S,15R,16S,17R,18R,19S,20R,21R,22E,24Z)-185803-93-4Spiro[9,4-(epoxypentadeca[1,11,13]trienimino)-2H-furo[2',3':7,8]naphth[1,2-d]imidazole-2,4'-piperidine]-5,10,26(3H,9H)-trione, 16-(acetyloxy)-6,18,20,21-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-, (9S,12E,14S,15R,16S,17R,18R,19S,20R,21R,22E,24Z)-Spiro[9,4-(epoxypentadeca[1,11,13]trienimino)-2H-furo[2',3':7,8]naphth[1,2-d]imidazole-2,4'-piperidine]-5,10,26(3H,9H)-trione, 16-(acetyloxy)-6,18,20,21-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-, [9S-(9R*,12E,14R*,15S*,16R*,17S*,18S*,19R*,20S*,21S*,22E,24Z)]-
物性
構造計算による物性
- XLogP
- 4.4
- 極性表面積
- 229 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 15
- 回転可能結合数
- 5
- 重原子数
- 62
- 形式電荷
- 0
- 複雑度
- 1,930
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