[(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-4-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate
기본 정보
- 표준 SMILES
CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O[C@@H]2[C@@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]4O[C@H]3C)O[C@H]2C)O[C@H]1C- InChIKey
BSBHGLZXHXVIIA-CXRSSMJVSA-N- 분자식
- C66H106O22
- 평균 분자량
- 1,251.5 g/mol
- 단동위원소 질량
- 1,250.71757503
개요
BSBHGLZXHXVIIA-CXRSSMJVSA-N has been reported in Ipomoea batatas with data available.
이름 및 식별자
- 우선 이름
- [(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-4-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate
- IUPAC
- [(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-4-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate
물성
구조 계산 물성
- XLogP
- 11.5
- 극성 표면적
- 300 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 22
- 회전 가능 결합 수
- 29
- 무거운 원자 수
- 88
- 형식 전하
- 0
- 복잡도
- 2,040
관련 반응
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