基本情報
- CAS
639520-46-0- 標準SMILES
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C- InChIKey
LEUWECPXLBIBOF-NZWIZOFBSA-N- 分子式
- C54H75NO7
- 平均分子量
- 850.2 g/mol
- 単同位体質量
- 849.55435373
名称と識別子
- 優先名称
- A-348441
- IUPAC
- (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
名称と別名
A-3484417Q26YN85LO639520-46-0RefChem:108363CHEMBL219684UNII-7Q26YN85LOSCHEMBL699533BDBM50195155KB-3305KB-003305(3.BETA.,5.BETA.,7.ALPHA.,12.ALPHA.)-7,12-DIHYDROXY-3-(2-((4-((11.BETA.,17.BETA.)-17-HYDROXY-3-OXO-17-(1-PROPYN-1-YL)ESTRA-4,9-DIEN-11-YL)PHENYL)METHYLAMINO)ETHOXY)CHOLAN-24-OIC ACID(4R)-4-((3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-DIHYDROXY-3-(2-(4-((8S,11R,13S,14S,17S)-17-HYDROXY-13-METHYL-3-OXO-17-PROP-1-YNYL-1,2,6,7,8,11,12,14,15,16-DECAHYDROCYCLOPENTA(A)PHENANTHREN-11-YL)-N-METHYL-ANILINO)ETHOXY)-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-17-YL)PENTANOIC ACID
名称をさらに表示
(4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-Dihydroxy-3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidCHOLAN-24-OIC ACID, 7,12-DIHYDROXY-3-(2-((4-((11.BETA.,17.BETA.)-17-HYDROXY-3-OXO-17-(1-PROPYN-1-YL)ESTRA-4,9-DIEN-11-YL)PHENYL)METHYLAMINO)ETHOXY)-, (3.BETA.,5.BETA.,7.ALPHA.,12.ALPHA.)-
物性
構造計算による物性
- XLogP
- 7.7
- 極性表面積
- 128 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 8
- 回転可能結合数
- 11
- 重原子数
- 62
- 形式電荷
- 0
- 複雑度
- 1,870
関連反応
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