(2R,3S,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(3R,5R,8R,9R,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
기본 정보
- 표준 SMILES
CC(C)=CCC[C@@](O)(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@H]1CC[C@@H]1[C@]3(C)CC[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)[C@H]4O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C- InChIKey
XJWAAYKMTSFPQJ-UMNKZLHBSA-N- 분자식
- C53H90O21
- 평균 분자량
- 1,063.3 g/mol
- 단동위원소 질량
- 1,062.5974599
이름 및 식별자
- 우선 이름
- (2R,3S,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(3R,5R,8R,9R,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
- IUPAC
- (2R,3S,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(3R,5R,8R,9R,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 337 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 21
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 74
- 형식 전하
- 0
- 복잡도
- 1,910
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