Ergosta-2,16,24-trien-26-oic acid, 15-(acetyloxy)-5,6-epoxy-14,22-dihydroxy-1-oxo-, delta-lactone, (5beta,6beta,15alpha,22R)-
기본 정보
- CAS
146713-98-6- 표준 SMILES
CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@]12O- InChIKey
GPTVOZHQPZXWDW-SOSCMSTKSA-N- 분자식
- C30H38O7
- 평균 분자량
- 510.6 g/mol
- 단동위원소 질량
- 510.26175355
개요
Ergosta-2,16,24-trien-26-oic acid, 15-(acetyloxy)-5,6-epoxy-14,22-dihydroxy-1-oxo-, delta-lactone, (5beta,6beta,15alpha,22R)- has been reported in Physalis angulata with data available.
이름 및 식별자
- 우선 이름
- Ergosta-2,16,24-trien-26-oic acid, 15-(acetyloxy)-5,6-epoxy-14,22-dihydroxy-1-oxo-, delta-lactone, (5beta,6beta,15alpha,22R)-
- IUPAC
- [(1S,2R,7S,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate
이름 및 동의어
146713-98-6((1S,2R,7S,9R,11R,12R,13S,16R)-15-((1S)-1-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadeca-4,14-dien-13-yl) acetate[(1S,2R,7S,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetateRefChem:137534Ergosta-2,16,24-trien-26-oic acid, 15-(acetyloxy)-5,6-epoxy-14,22-dihydroxy-1-oxo-, delta-lactone, (5beta,6beta,15alpha,22R)-ST 30:8;O7CHEMBL3961906SCHEMBL29934890DTXSID201108251LMST0116004515alpha-acetoxy-5beta,6beta-epoxy,14alpha-hydroxy-1-oxo-witha2,16,24-trien-26,22-olideErgosta-2,16,24-trien-26-oic acid, 15-(acetyloxy)-5,6-epoxy-14,22-dihydroxy-1-oxo-, I -lactone, (5I(2),6I(2),15I+/-,22R)-
데이터베이스 식별자
- CAS
146713-98-6- PubChem CID
- 10324077
- DTXSID
DTXSID201108251- ChEMBL
CHEMBL3961906
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 102 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 37
- 형식 전하
- 0
- 복잡도
- 1,200
실험 및 물리화학적 성질
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Withanolides and derivatives [ST0116]
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