Viriplanin A
基本情報
- CAS
106153-36-0- 標準SMILES
COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](OC2CC(O)C(OC4CC(O)C(OC5CC(C)(N=O)C(OC6CC(OC)C(OC(=O)/C(C)=C/C(=O)O)C(C)O6)C(C)O5)C(C)O4)C(C)O2)C[C@@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)C[C@H]1C[C@H](N(C)C)[C@H](OC3CC(O)C(OC4CC(C)(N=O)C(OC5CC(O)C(O)C(C)O5)C(C)O4)C(C)O3)[C@]2(C)O1- InChIKey
BYKZIESBUJUBPO-DQCTYACXSA-N- 分子式
- C80H111N3O34
- 平均分子量
- 1,658.7 g/mol
- 単同位体質量
- 1,657.7048976
概要
Viriplanin A is an anthracycline.
名称と識別子
- 優先名称
- Viriplanin A
- IUPAC
- (E)-4-[6-[6-[6-[6-[[(1R,10S,12R,13R,21S,23S,24S)-24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6-dimethyl-4-nitrosooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12-trihydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrosooxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-3-methyl-4-oxobut-2-enoic acid
- 英語名
- viriplanin A
- 分子式
- C80H111N3O34
- 分子量
- 1658.73704
名称と別名
VIRIPLANIN A106153-36-0RefChem:194474(E)-4-(6-(6-(6-(6-(((1R,10S,12R,13R,21S,23S,24S)-24-(5-(5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6-dimethyl-4-nitrosooxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)oxy-23-(dimethylamino)-4,8,12-trihydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo(19.3.1.02,19.05,18.07,16.09,14)pentacosa-2,4,7(16),8,14,18-hexaen-10-yl)oxy)-4-hydroxy-2-methyloxan-3-yl)oxy-4-hydroxy-2-methyloxan-3-yl)oxy-2,4-dimethyl-4-nitrosooxan-3-yl)oxy-4-methoxy-2-methyloxan-3-yl)oxy-3-methyl-4-oxobut-2-enoic acidNSC362776CHEBI:222429
データベース識別子
- CAS
106153-36-0- PubChem CID
- 5458854
- ChEBI
CHEBI:222429
物性
構造計算による物性
- XLogP
- 0
- 極性表面積
- 496 Ų
- 水素結合供与体数
- 9
- 水素結合受容体数
- 37
- 回転可能結合数
- 22
- 重原子数
- 117
- 形式電荷
- 0
- 複雑度
- 3,590
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