기본 정보
- CAS
7242-40-2- 표준 SMILES
CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)[C@@H](O)C[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O- InChIKey
PTTCKAPHKAXOPN-RVDMIWBYSA-N- 분자식
- C43H66O15
- 평균 분자량
- 823 g/mol
- 단동위원소 질량
- 822.44017139
이름 및 식별자
- 우선 이름
- (3beta,5beta,16beta)-3-((O-3-O-Acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14,16-dihydroxycard-20(22)-enolide
- IUPAC
- [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8S,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
- 영어명
- 16-ACETYLGITOXIN
- 분자식
- C43H66O15
- 분자량
- 822.98
이름 및 동의어
7242-40-2DTXSID901098633RefChem:906005DTXCID501530374(3beta,5beta,16beta)-3-((O-3-O-Acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14,16-dihydroxycard-20(22)-enolide215-528-9AcetylgitoxinDigithapsin ADesglucolanatoside BGitoxin, 3'''-acetateBRN 00774784-18-00-02463 (Beilstein Handbook Reference)
이름 더 보기
16-ACETYLGITOXIN16-AcetylgitoxineACETYLGITOXIN, 16-desglucolanatosidebalpha-acetylgitoxingitoxin,3’’’-acetateCard-20(22)-enolide, 3-[(O-3-O-acetyl-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-14,16-dihydroxy-, (3β,5β,16β)-
(3I(2),5I(2),16I(2))-3-[(O-3-O-Acetyl-2,6-dideoxy-I(2)-D-ribo-hexopyranosyl-(1a4)-O-2,6-dideoxy-I(2)-D-ribo-hexopyranosyl-(1a4)-2,6-dideoxy-I(2)-D-ribo-hexopyranosyl)oxy]-14,16-dihydroxycard-20(22)-enolide
물성
구조 계산 물성
- XLogP
- 2.1
- 극성 표면적
- 209 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 58
- 형식 전하
- 0
- 복잡도
- 1,560
물리화학적 성질
- 녹는점
- 190 · 190-203 °C
- 끓는 점
- 930.3 · 930.3±65.0 °C(predicted)
- 밀도
- 1.34 · 1.34±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 13.37 · 13.37±0.70(predicted)
화학 및 산업
공급사1 곳
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
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