(3S,5S,8R,9S,10S,13S,14R,17S)-17-[(3R,5R)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
기본 정보
- 표준 SMILES
CC(C)=C[C@H]1C[C@@](O)([C@H]2CC[C@]3(C)[C@H]2CC[C@@H]2[C@@]4(C=O)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)C(=O)O1- InChIKey
YTXBZOXUBSFCCT-WEDWXVFOSA-N- 분자식
- C46H72O17
- 평균 분자량
- 897.1 g/mol
- 단동위원소 질량
- 896.47695084
이름 및 식별자
- 우선 이름
- (3S,5S,8R,9S,10S,13S,14R,17S)-17-[(3R,5R)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
- IUPAC
- (3S,5S,8R,9S,10S,13S,14R,17S)-17-[(3R,5R)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 261 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 17
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 63
- 형식 전하
- 0
- 복잡도
- 1,720
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…