[4,5,6,21,22,23,26,27,31,32,33,39,47,48,49,52,53-Heptadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-59-yl] 3,4,5-trihydroxybenzoate
기본 정보
- CAS
126347-60-2- 표준 SMILES
O=C(OC1C2OC(=O)c3cc(O)c(O)c(O)c3Oc3cc4c(c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)OC3C(COC4=O)OC(O)C(OC(=O)c4cc(O)c(O)c(O)c4Oc4cc5c(c(O)c4O)-c4c(cc(O)c(O)c4O)C(=O)OCC(O2)C(OC5=O)C1OC(=O)c1cc(O)c(O)c(O)c1)C3OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1- InChIKey
JMJXWSOEKNACTH-UHFFFAOYSA-N- 분자식
- C75H52O48
- 평균 분자량
- 1,721.2 g/mol
- 단동위원소 질량
- 1,720.1628034
개요
JMJXWSOEKNACTH-UHFFFAOYSA-N has been reported in Camellia japonica, Polyspora axillaris, and other organisms with data available.
이름 및 식별자
- 우선 이름
- [4,5,6,21,22,23,26,27,31,32,33,39,47,48,49,52,53-Heptadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-59-yl] 3,4,5-trihydroxybenzoate
- IUPAC
- [4,5,6,21,22,23,26,27,31,32,33,39,47,48,49,52,53-heptadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-59-yl] 3,4,5-trihydroxybenzoate
데이터베이스 식별자
- CAS
126347-60-2- PubChem CID
- 16174386
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 800 Ų
- 수소 결합 공여자 수
- 26
- 수소 결합 수용자 수
- 48
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 123
- 형식 전하
- 0
- 복잡도
- 3,790
화학 및 산업
약리 정보
Cellular LocationsMembrane
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