[(1R,4S,5R,6S,7R,8S,9S)-4,6-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate
기본 정보
- 표준 SMILES
COc1cc(C(=O)O[C@@H]2[C@@H](O)[C@@H]3C[C@@H]4OC[C@@]2(O)[C@H]3[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)O4)ccc1O- InChIKey
IKXQFQNHWKQJOI-MNMDYHDTSA-N- 분자식
- C32H36O15
- 평균 분자량
- 660.6 g/mol
- 단동위원소 질량
- 660.20542045
개요
[(1R,4S,5R,6S,7R,8S,9S)-4,6-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate has been reported in Neopicrorhiza scrophulariiflora with data available.
이름 및 식별자
- 우선 이름
- [(1R,4S,5R,6S,7R,8S,9S)-4,6-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate
- IUPAC
- [(1R,4S,5R,6S,7R,8S,9S)-4,6-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate
물성
구조 계산 물성
- XLogP
- 0.1
- 극성 표면적
- 220 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 47
- 형식 전하
- 0
- 복잡도
- 1,130
관련 반응
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