1-[(3S,8R,9S,10R,12R,13S,14S,17S)-12,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
기본 정보
- 표준 SMILES
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@](O)(C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@H]3C[C@H](OC)[C@H](O[C@H]4C[C@@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)O3)[C@H](C)O2)[C@@H](C)O1- InChIKey
QXCWUISUSYJHTC-VTEZDCFUSA-N- 분자식
- C56H92O20
- 평균 분자량
- 1,085.3 g/mol
- 단동위원소 질량
- 1,084.61819534
개요
QXCWUISUSYJHTC-VTEZDCFUSA-N has been reported in Cynanchum rostellatum with data available.
이름 및 식별자
- 우선 이름
- 1-[(3S,8R,9S,10R,12R,13S,14S,17S)-12,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
- IUPAC
- 1-[(3S,8R,9S,10R,12R,13S,14S,17S)-12,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 236 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 20
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 76
- 형식 전하
- 0
- 복잡도
- 2,000
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