[(1R,3R,6S,8R,11S,12S,13R,14R,15R,16R,17R)-14,17-dihydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
기본 정보
- 표준 SMILES
CC(=O)O[C@H]1[C@H](O)[C@H]([C@]2(C)CC[C@@H](C(C)(C)O)O2)[C@@]2(C)[C@H](O)C[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC[C@@H]4[C@]12C- InChIKey
FRLGNHGNKSPOGU-ZXQUZLTDSA-N- 분자식
- C37H60O11
- 평균 분자량
- 680.9 g/mol
- 단동위원소 질량
- 680.41356274
개요
[(1R,3R,6S,8R,11S,12S,13R,14R,15R,16R,17R)-14,17-dihydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate has been reported in Actaea vaginata with data available.
이름 및 식별자
- 우선 이름
- [(1R,3R,6S,8R,11S,12S,13R,14R,15R,16R,17R)-14,17-dihydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
- IUPAC
- [(1R,3R,6S,8R,11S,12S,13R,14R,15R,16R,17R)-14,17-dihydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 175 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 48
- 형식 전하
- 0
- 복잡도
- 1,310
관련 반응
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