(1R,2R,20S,42S,46R)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
기본 정보
- 표준 SMILES
O=C1OC[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]([C@H]3OC(=O)c5c-4c(O)c(O)c(O)c5[C@@H]3c3c(O)cc(O)c4c3O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C4)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O- InChIKey
DRHVFLXLYQESEQ-JPIRLXCPSA-N- 분자식
- C56H38O31
- 평균 분자량
- 1,206.9 g/mol
- 단동위원소 질량
- 1,206.13970444
개요
DRHVFLXLYQESEQ-JPIRLXCPSA-N has been reported in Psidium guajava and Terminalia catappa with data available.
이름 및 식별자
- 우선 이름
- (1R,2R,20S,42S,46R)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
- IUPAC
- (1R,2R,20S,42S,46R)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 545 Ų
- 수소 결합 공여자 수
- 20
- 수소 결합 수용자 수
- 31
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 87
- 형식 전하
- 0
- 복잡도
- 2,600
관련 반응
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