기본 정보
- 표준 SMILES
CCOC(=O)Oc1c(OC)cc(C(=O)OC2CC3CN4CCc5c([nH]c6cc(OC)ccc56)C4CC3C(C(=O)OC)C2OC)cc1OC- InChIKey
ZCDNRPPFBQDQHR-UHFFFAOYSA-N- 분자식
- C35H42N2O11
- 평균 분자량
- 666.7 g/mol
- 단동위원소 질량
- 666.27886016
개요
17-[(4-ethoxycarbonyloxy-3,5-dimethoxyphenyl)-oxomethoxy]-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester is a yohimban alkaloid.
이름 및 식별자
- 우선 이름
- Methyl reserpate, 4-ethoxycarbonyl-3,5-dimethoxybenzoic acid ester
- IUPAC
- methyl 17-(4-ethoxycarbonyloxy-3,5-dimethoxybenzoyl)oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
이름 및 동의어
Methyl reserpate, 4-ethoxycarbonyl-3,5-dimethoxybenzoic acid estermethyl 17-(4-ethoxycarbonyloxy-3,5-dimethoxybenzoyl)oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylateSeniraminNSC 77030Prestwick0_000564Prestwick1_000564Prestwick2_000564Syrosingopine (SU 3118)SCHEMBL219706SPBio_002567CHEMBL4758426CHEBI:95130
이름 더 보기
DTXSID60859132Benzoic acid, 4-hydroxy-3,5-dimethoxy-, ethyl carbonate, ester with methyl reserpateReserpic acid, methyl ester, ester with 4-hydroxy-3,5-dimethoxybenzoic acid ethyl carbonateZCDNRPPFBQDQHR-UHFFFAOYSA-NHMS1569B10HMS3370A20Methyl 18.beta.-hydroxy-11,17.alpha.-dimethoxy-3.beta.,20.alpha.-yohimban-16.beta.-carboxylate 4-hydroxyMethyl 18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylate 4-hydroxy
데이터베이스 식별자
- PubChem CID
- 5367
- DTXSID
DTXSID60859132- ChEMBL
CHEMBL4758426- ChEBI
CHEBI:95130- Nikkaji
- J23.903H
물성
구조 계산 물성
- XLogP
- 4.6
- 극성 표면적
- 144 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 48
- 형식 전하
- 0
- 복잡도
- 1,130
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…