기본 정보
- CAS
5297-10-9- 표준 SMILES
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7COC(=O)C7)CCC65O)C4)OC3C)OC2C)CC(O)C1O- InChIKey
QYVJGQUFXQMOOE-UHFFFAOYSA-N- 분자식
- C41H66O14
- 평균 분자량
- 783 g/mol
- 단동위원소 질량
- 782.44525677
이름 및 식별자
- 우선 이름
- 3-((2,6-Dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl)oxy)-12,14-dihydroxycardanolide
- IUPAC
- 4-[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
- 현지명
- 20,22-디히드로디곡신
- 영어명
- 20,22-Dihydrodigoxin
- 분자식
- C41H66O14
- 분자량
- 782.95
이름 및 동의어
DTXSID40967441RefChem:1066273DTXCID5013950413-((2,6-Dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl)oxy)-12,14-dihydroxycardanolide20,22-Dihydrodigoxin4-[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-oneFAA29710C41H66O14NS00045351(3beta,5beta,12beta)-3-[(O-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]-12,14-dihydroxy-cardanolide4-[3-[5-[5-(4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]tetrahydrofuran-2-one20,22-디히드로디곡신
이름 더 보기
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 203 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 55
- 형식 전하
- 0
- 복잡도
- 1,390
실험 및 물리화학적 성질
LogP
1.36
1.25
Endocrine DisruptorsPotential endocrine disrupting compound
물리화학적 성질
- 녹는점
- 163 °C · 163 °C
- 끓는 점
- 924.2 · 924.2±65.0 °C(Predicted)
- 밀도
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- 용해도
- DMSO(약간), 메탄올(약간), 피리딘(약간)에 용해됨
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 13.5 · 13.50±0.70(Predicted)
- 색상
- 흰색에서 황백색까지
화학 및 산업
약리 정보
Cellular LocationsMembrane
공급사7 곳
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
BOC Sciences16314854226 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
추가 설명
정의ChEBI: A cardanolide glycoside that is the 20,22-dihydro derivative of digoxin.
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