Shizukaol D
기본 정보
- CAS
142279-42-3- 표준 SMILES
COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C(CO)=C5C[C@H]5[C@H](COC(C)=O)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12- InChIKey
UEHIWILSQZCXQY-LWKKLXHHSA-N- 분자식
- C33H38O9
- 평균 분자량
- 578.6 g/mol
개요
Shizukaol D is a triterpenoid. It has a role as a metabolite.
이름 및 식별자
- 우선 이름
- Shizukaol D
- IUPAC
- methyl (2Z)-2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R)-9-(acetyloxymethyl)-21-hydroxy-5-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate
- 영어명
- Shizukaol D
- 분자식
- C33H38O9
- 분자량
- 578.66
이름 및 동의어
Shizukaol D142279-42-3methyl (2Z)-2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R)-9-(acetyloxymethyl)-21-hydroxy-5-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoatemethyl (2Z)-2-((1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R)-9-(acetyloxymethyl)-21-hydroxy-5-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo(14.7.1.02,6.02,14.08,13.010,12.017,19.020,24)tetracosa-5,16(24)-dien-23-ylidene)propanoateRefChem:182751orb1681690CHEMBL3810102SCHEMBL31750386CHEBI:69785HY-N1302TN5013AKOS040762343
이름 더 보기
Propanoic acid, 2-[(1aR,1bS,2R,4aR,4bS,8aS,9R,9aS,10aR,10bS,10cS,11bS)-9-[(acetyloxy)methyl]-1a,1b,2,3,4a,6,8,8a,9,9a,10,10a,10b,10c,11,11b-hexadecahydro-2-hydroxy-7-(hydroxymethyl)-1b,10b-dimethyl-3,6-dioxocyclopropa[4,5]cyclopropa[4',5']cyclopent[1',2':7,8]acephenanthryleno[10a,10-b]furan-4(1H)-yl...
DA-57841FS-10343Propanoic acid, 2-[(1aR,1bS,2R,4aR,4bS,8aS,9R,9aS,10aR,10bS,10cS,11bS)-9-[(acetyloxy)methyl]-1a,1b,2,3,4a,6,8,8a,9,9a,10,10a,10b,10c,11,11b-hexadecahydro-2-hydroxy-7-(hydroxymethyl)-1b,10b-dimethyl-3,6-dioxocyclopropa[4,5]cyclopropa[4',5']cyclopent[1',2':7,8]acephenanthryleno[10a,10-b]furan-4(1H)-ylidene]-, methyl ester, (2Z)-CS-0016706H62947Q27138127
데이터베이스 식별자
- CAS
142279-42-3- ChEMBL
CHEMBL1097995、CHEMBL3810102- ChEBI
CHEBI:69785
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 136 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 42
- 형식 전하
- 0
- 복잡도
- 1,500
물리화학적 성질
- 끓는 점
- 780.8 · 780.8±60.0 °C(Predicted)
- 밀도
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.29 · 12.29±0.70(Predicted)
관련 반응
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