기본 정보
- CAS
123297-96-1- 표준 SMILES
CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](O)CCC21CO1)C1=CC(=O)OC1- InChIKey
DRXQFROYDPGCHB-HMDICYLKSA-N- 분자식
- C29H42O10
- 평균 분자량
- 550.6 g/mol
- 단동위원소 질량
- 550.27779753
이름 및 식별자
- 우선 이름
- Ajugamarin E 3
- IUPAC
- [(1S)-2-[(1S,2R,4S,4aR,8R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-8-hydroxy-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate
이름 및 동의어
Ajugamarin E 3123297-96-1DTXSID70924441(1S)-2-{(4R,4aR,5S,6R,8S,8aR)-8-(Acetyloxy)-8a-[(acetyloxy)methyl]-4-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl}-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2S)-2-methylbutanoate2-{8-(Acetyloxy)-8a-[(acetyloxy)methyl]-4-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl}-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl 2-methylbutanoateButanoic acid, 2-methyl-, (1S)-2-((1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)octahydro-4-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-5-yl)-1-(2,5-dihydro-5-oxo-3-furanyl)ethyl ester, (2S)-Butanoic acid, 2-methyl-, 2-(8-(acetyloxy)-8a-((acetyloxy)methyl)octahydro-4-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-5-yl)-1-(2,5-dihydro-5-oxo-3-furanyl)ethyl ester, (1R-(1alpha,4beta,4abeta,5beta(S*(S*)),6alpha,8alpha,8aalpha))-
데이터베이스 식별자
- CAS
123297-96-1- PubChem CID
- 180165
- DTXSID
DTXSID70924441
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 138 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 1,040
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