Ergoflavin
기본 정보
- CAS
3101-51-7- 표준 SMILES
C[C@H]1C[C@@H]2OC(=O)[C@]3(Oc4ccc(-c5ccc6c(c5O)C(=O)[C@@]5(O)[C@@H]7C[C@H](C)[C@H](O)[C@@]5(O6)C(=O)O7)c(O)c4C(=O)[C@@]23O)[C@H]1O- InChIKey
RAVDMGKYJQVXDU-JIGMLREDSA-N- 분자식
- C30H26O14
- 평균 분자량
- 610.5 g/mol
- 단동위원소 질량
- 610.1322555
개요
Ergoflavin is a member of xanthones.
이름 및 식별자
- 우선 이름
- Ergoflavin
- IUPAC
- (1S,10R,11S,13S,14S)-7,10,14-trihydroxy-13-methyl-6-[(1S,10R,11S,13S,14S)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.01,10.03,8]hexadeca-3(8),4,6-trien-6-yl]-2,16-dioxatetracyclo[9.3.2.01,10.03,8]hexadeca-3(8),4,6-triene-9,15-dione
- 영어명
- (1S,1'S,3S,3'S,4S,4'S,4aS,4'aS,9aR,9'aR)-1,1',3,3',4,4',9a,9'a-Octahydro-4,4',8,8',9a,9'a-hexahydroxy-3,3'-dimethyl-7,7'-bi[1,4a-(epoxymethano)-4aH-xanthene]-9,9',11,11'(2H,2'H)-tetrone
- 분자식
- C30H26O14
- 분자량
- 610.52
이름 및 동의어
ErgoflavinErgochrome CC(2,2')3101-51-7073919Y865(1S,1'S,3S,3'S,4S,4'S,4aS,4'As,9aR,9'ar)-1,1',3,3',4,4',9a,9'a-octahydro-4,4',8,8',9a,9'a-hexahydroxy-3,3'-dimethyl-(7,7'-bi-1,4a-(epoxymethano)-4ah-xanthene)-9,9',11,11'(2H,2'H)-tetrone(7,7'-Bi-1,4a-(epoxymethano)-4ah-xanthene)-9,9',11,11'(2H,2'H)-tetrone, 1,1',3,3',4,4',9a,9'a-octahydro-4,4',8,8',9a,9'a-hexahydroxy-3,3'-dimethyl-, (1S,1'S,3S,3'S,4S,4'S,4aS,4'as,9aR,9'ar)-(1S,10R,11S,13S,14S)-7,10,14-trihydroxy-13-methyl-6-[(1S,10R,11S,13S,14S)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.01,10.03,8]hexadeca-3(8),4,6-trien-6-yl]-2,16-dioxatetracyclo[9.3.2.01,10.03,8]hexadeca-3(8),4,6-triene-9,15-dione(1S,10R,11S,13S,14S)-7,10,14-trihydroxy-13-methyl-6-((1S,10R,11S,13S,14S)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo(9.3.2.01,10.03,8)hexadeca-3(8),4,6-trien-6-yl)-2,16-dioxatetracyclo(9.3.2.01,10.03,8)hexadeca-3(8),4,6-triene-9,15-dioneRefChem:1375077,10,14-trihydroxy-13-methyl-6-(7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo(9.3.2.01,10.03,8)hexadeca-3(8),4,6-trien-6-yl)-2,16-dioxatetracyclo(9.3.2.01,10.03,8)hexadeca-3(8),4,6-triene-9,15-dione
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 227 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 44
- 형식 전하
- 0
- 복잡도
- 1,250
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