(3S,5S,8R,9S,10S,13S,14R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-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)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C- InChIKey
DOUGLYJWNNDEQP-XGJSOBAISA-N- 분자식
- C42H70O13
- 평균 분자량
- 783 g/mol
- 단동위원소 질량
- 782.4816423
개요
DOUGLYJWNNDEQP-XGJSOBAISA-N has been reported in Gymnema sylvestre with data available.
이름 및 식별자
- 우선 이름
- (3S,5S,8R,9S,10S,13S,14R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-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,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-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
- 4
- 극성 표면적
- 216 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 55
- 형식 전하
- 0
- 복잡도
- 1,390
관련 반응
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