(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-((2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-18-((2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl)-4,12,14-trioxapentacyclo(11.7.1.02,11.03,8.015,20)henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol
기본 정보
- 표준 SMILES
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc2c(c1O)[C@@H]1c3c(cc(O)c4c3O[C@H](c3ccc(O)c(O)c3)[C@H](O)[C@H]4c3c(O)cc(O)c4c3O[C@H](c3ccc(O)c(O)c3)[C@H](O)C4)O[C@](c3ccc(O)c(O)c3)(O2)[C@@H]1O- InChIKey
VFVVDFLDUBZQGX-RRHNGELWSA-N- 분자식
- C60H48O24
- 평균 분자량
- 1,153 g/mol
- 단동위원소 질량
- 1,152.25355242
개요
VFVVDFLDUBZQGX-RRHNGELWSA-N has been reported in Cinnamomum sieboldii, Cinnamomum philippinense, and other organisms with data available.
이름 및 식별자
- 우선 이름
- (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-((2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-18-((2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl)-4,12,14-trioxapentacyclo(11.7.1.02,11.03,8.015,20)henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol
- IUPAC
- (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-18-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol
이름 및 동의어
RefChem:1049473(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-((2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-18-((2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl)-4,12,14-trioxapentacyclo(11.7.1.02,11.03,8.015,20)henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentolTannin BCHEMBL1213877SCHEMBL29899238
데이터베이스 식별자
- ChEMBL
CHEMBL1213877
물성
구조 계산 물성
- XLogP
- 4.3
- 극성 표면적
- 431 Ų
- 수소 결합 공여자 수
- 19
- 수소 결합 수용자 수
- 24
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 84
- 형식 전하
- 0
- 복잡도
- 2,280
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