이소아팝톨리딘
21-[2,4-Dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one
기본 정보
- CAS
476647-30-0- 표준 SMILES
COCC(CC1OC(O)(C2OC(=O)C(C)=CC(C)=CC(C)=CC(C)C(OC3OC(C)C(OC)C(O)C3O)C=CC(C)=CCCC(O)C(OC)CC2O)C(C)C(O)C1C)OC1CC(C)(O)C(OC2CC(OC)C(O)C(C)O2)C(C)O1- InChIKey
BGIXVQPJBLGABA-UHFFFAOYSA-N- 분자식
- C58H96O21
- 평균 분자량
- 1,129.4 g/mol
- 단동위원소 질량
- 1,128.64441007
이름 및 식별자
- 우선 이름
- 21-[2,4-Dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one
- IUPAC
- 21-[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one
- 현지명
- 이소아팝톨리딘
- 영어명
- ISOAPOPTOLIDIN
- 분자식
- C58H96O21
- 분자량
- 1129.38
이름 및 동의어
Isoapoptolidin476647-30-0DTXSID00849557PUBCHEM_71433817PD043907이소아팝톨리딘Oxacycloheneicosa-3,5,7,11,13-pentaen-2-one, 10-[(6-deoxy-4-O-methyl-α-L-glucopyranosyl)oxy]-21-[O-2,6-dideoxy-3-O-methyl-β-D-arabino-hexopyranosyl-(1→4)-O-2,6-dideoxy-3-C-methyl-α-L-arabino-hexopyranosyl-(1→7)-2,4,6-trideoxy-1-C-hydroxy-2,4-dimethyl-8-O-methyl-L-glycero-β-D-galacto-octopyranosyl]-1...
데이터베이스 식별자
- CAS
476647-30-0- PubChem CID
- 71433817
- DTXSID
DTXSID00849557- ChEMBL
CHEMBL1077479
물성
구조 계산 물성
- XLogP
- 2.7
- 극성 표면적
- 290 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 21
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 79
- 형식 전하
- 0
- 복잡도
- 2,080
물리화학적 성질
- 끓는 점
- 1109.3 · 1109.3±65.0 °C(Predicted)
- 밀도
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- DMF: Soluble,DMSO: Soluble,Ethanol: Soluble,Methanol: Soluble
- 물리적 상태
- 백색 내지 회백색 분말.
- 산도 계수 (pKa)
- 11.65 · 11.65±0.70(Predicted)
화학 및 산업
응용 분야
용도Isopoptolidin, originally isolated from a Nocardiopsis sp., is a ring-expanded isomer of apoptolidin. In water, apoptolidin and isoapoptolidin equilibrate in a ratio of ~1.5:1 within hours. In a rapid F0F1-ATPase assay, isoapoptolidin was approximately half as potent as apoptolidin (IC50 17 μM vs. 0.7 μM ).
상·하류 제품 정보
상류 원료
공급사
불러오는 중…
공개 문의
불러오는 중…
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…