(1S,2S,4S,7S,9S,12S,13S,16S)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione
기본 정보
- 표준 SMILES
C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@H]1C[C@@H]1OC(=O)[C@@]3(O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@H]2[C@@]13C- InChIKey
GCXIISSOWSXMCD-FBJSZYIFSA-N- 분자식
- C26H34O12
- 평균 분자량
- 538.5 g/mol
- 단동위원소 질량
- 538.20502653
개요
(1S,2S,4S,7S,9S,12S,13S,16S)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione has been reported in Tinospora crispa and Tinospora cordifolia with data available.
이름 및 식별자
- 우선 이름
- (1S,2S,4S,7S,9S,12S,13S,16S)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione
- IUPAC
- (1S,2S,4S,7S,9S,12S,13S,16S)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione
물성
구조 계산 물성
- XLogP
- -0.3
- 극성 표면적
- 185 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 976
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