5-(Diaminomethylideneamino)-2-[[8-[[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid
基本情報
- CAS
35455-33-5- 標準SMILES
CC12CCC(OC(=O)CCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O- InChIKey
DIWIHIOEFFEDHN-UHFFFAOYSA-N- 分子式
- C38H58N4O8
- 平均分子量
- 698.9 g/mol
- 単同位体質量
- 698.42546482
概要
5-(Diaminomethylideneamino)-2-[[8-[[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid has been reported in Bufo gargarizans with data available.
名称と識別子
- 優先名称
- 5-(Diaminomethylideneamino)-2-[[8-[[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid
- IUPAC
- 5-(diaminomethylideneamino)-2-[[8-[[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid
名称と別名
35455-33-5NSC248524DTXSID90956865NSC-2485243-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-14-hydroxybufa-20,22-dienolide3-[(8-{[4-(Carbamimidoylamino)-1-carboxybutyl]imino}-8-hydroxyoctanoyl)oxy]-14-hydroxybufa-20,22-dienolide
データベース識別子
- CAS
35455-33-5- PubChem CID
- 317278
- DTXSID
DTXSID90956865
物性
構造計算による物性
- XLogP
- 4.1
- 極性表面積
- 204 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 9
- 回転可能結合数
- 16
- 重原子数
- 50
- 形式電荷
- 0
- 複雑度
- 1,380
関連反応
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