3-[[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-17-[(2S,5S)-2,5-dihydroxy-6-methylhept-6-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]-3-oxopropanoic acid
기본 정보
- 표준 SMILES
C=C(C)[C@@H](O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)C[C@@H]1[C@@]3(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)[C@@H]3CC[C@]12C- InChIKey
OPZZIOQITZJLAK-GJCBZJOZSA-N- 분자식
- C35H56O8
- 평균 분자량
- 604.8 g/mol
- 단동위원소 질량
- 604.39751875
개요
3-Oxo-3-[[(20S,24S)-12beta-acetoxy-20,24-dihydroxydammar-25-en-3alpha-yl]oxy]propionic acid has been reported in Betula pendula with data available.
이름 및 식별자
- 우선 이름
- 3-[[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-17-[(2S,5S)-2,5-dihydroxy-6-methylhept-6-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]-3-oxopropanoic acid
- IUPAC
- 3-[[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-17-[(2S,5S)-2,5-dihydroxy-6-methylhept-6-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]-3-oxopropanoic acid
데이터베이스 식별자
- Nikkaji
- J878.448E
물성
구조 계산 물성
- XLogP
- 7.1
- 극성 표면적
- 130 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 1,130
관련 반응
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