기본 정보
- 표준 SMILES
CC(=O)O[C@@H]1CC2=C[C@@H](O)[C@H]3[C@@H]4CC[C@H](C(C)C5OCC(C)(C)CO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@H]2O[C@@H]12- InChIKey
HUVDTVUJACLKMU-DMYDRIJXSA-N- 분자식
- C29H44O6
- 평균 분자량
- 488.7 g/mol
이름 및 식별자
- 우선 이름
- 20-(5,5-Dimethyl-1,3-dioxan-2-yl)-1alpha, 2alpha-epoxy-7alpha-hydroxypregna-5-en-3beta-yl acetate
- IUPAC
- [(1S,2R,3R,5S,6R,10S,11S,12S,15R,16S)-15-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-10-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-6-yl] acetate
이름 및 동의어
SCHEMBL9440936HUVDTVUJACLKMU-DMYDRIJXSA-N20-(5,5-di-methyl-1,3-dioxan-2-yl)-1alpha,2alpha-epoxy-7alpha-hydroxypregn-5-en-3beta-yl acetate20-(5,5-dimethyl-1,3-dioxan-2-yl)-1alpha, 2alpha-epoxy-7alpha-hydroxypregna-5-en-3beta-yl acetate20-(5,5-dimethyl-1,3-dioxan-2-yl)-1alpha,2alpha-epoxy-7alpha-hydroxypregn-5-en-3beta-yl acetate20-(5,5-dimethyl-1,3-dioxan-2-yl)-1alpha,2alpha-epoxy-7alpha-hydroxypregna-5-en-3beta-yl acetate20-(5,5-dimethyl-1,3-dioxan-2-yl)-1alpha,2alpha-epoxy-7alphahydroxypregn-5-en-3beta-yl acetate20-(5,5-dimethyl-1,3-dioxan2-yl)-1alpha,2alpha-epoxy-7alpha-hydroxypregn-5-en-3beta-yl acetate
데이터베이스 식별자
- PubChem CID
- 86745802
물성
구조 계산 물성
- XLogP
- 4.9
- 극성 표면적
- 77.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 903
관련 반응
20건
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