기본 정보
- CAS
77573-35-4- 표준 SMILES
CC(=O)OC1C(C)C2(O)C(C3OC3(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O- InChIKey
XSAZERCSKRVDGK-UHFFFAOYSA-N- 분자식
- C22H30O8
- 평균 분자량
- 422.5 g/mol
이름 및 식별자
- 우선 이름
- 3a,6b,8a-Trihydroxy-2a-(hydroxymethyl)-1,1,5,7-tetramethyl-4-oxo-1a,1b,1c,2a,3,3a,4,6a,6b,7,8,8a-dodecahydro-1H-cyclopropa[5',6']benzo[1',2':7,8]azuleno[5,6-b]oxiren-8-yl acetate
- IUPAC
- [6,11,14-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] acetate
- 영어명
- (1aR)-8β-Acetyloxy-1,1aα,1bβ,1cα,2a,3,3a,6aα,6b,7,8,8a-dodecahydro-3aβ,6bα,8aα-trihydroxy-2aα-hydroxymethyl-1,1,5,7α-tetramethyl-4H-cyclopropa[5',6']benz[1',2':7,8]azuleno[5,6-b]oxiren-4-one
- 분자식
- C22H30O8
- 분자량
- 422.47
이름 및 동의어
XSAZERCSKRVDGK-UHFFFAOYSA-N3a,6b,8a-Trihydroxy-2a-(hydroxymethyl)-1,1,5,7-tetramethyl-4-oxo-1a,1b,1c,2a,3,3a,4,6a,6b,7,8,8a-dodecahydro-1H-cyclopropa[5',6']benzo[1',2':7,8]azuleno[5,6-b]oxiren-8-yl acetate #4H-Cyclopropa[5',6']benz[1',2':7,8]azuleno[5,6-b]oxiren-4-one, 8-(acetyloxy)-1,1a,1b,1c,2a,3,3a,6a,6b,7,8,8a-dodecahydro-3a,6b,8a-trihydroxy-2a-(hydroxymethyl)-1,1,5,7-tetramethyl-, (1a.alpha.,1b.beta.,1c.beta.,2a.beta.,3a.beta.,6a.alpha.,6b.alpha.,7.alpha.,8.beta.,8a.alpha.)-(1aR)-8β-Acetyloxy-1,1aα,1bβ,1cα,2a,3,3a,6aα,6b,7,8,8a-dodecahydro-3aβ,6bα,8aα-trihydroxy-2aα-hydroxymethyl-1,1,5,7α-tetramethyl-4H-cyclopropa[5',6']benz[1',2':7,8]azuleno[5,6-b]oxiren-4-one4H-Cyclopropa[5',6']benz[1',2':7,8]azuleno[5,6-b]oxiren-4-one, 8-(acetyloxy)-1,1a,1b,1c,2a,3,3a,6a,6b,7,8,8a-dodecahydro-3a,6b,8a-trihydroxy-2a-(hydroxymethyl)-1,1,5,7-tetramethyl-, [1aR-(1aα,1bβ,1cα,2aα,3aβ,6aα,6bα,7α,8β,8aα)]- (9CI)
데이터베이스 식별자
- CAS
물성
구조 계산 물성
- XLogP
- -0.6
- 극성 표면적
- 137 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 896
물리화학적 성질
- 끓는 점
- 596.1 · 596.1±50.0 °C(Predicted)
- 밀도
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.31 · 11.31±0.70(Predicted)
관련 반응
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