(3S,8R,9S,10R,13S,14S)-17-(1H-Benzo[D]imidazol-1-YL)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[A]phenanthren-3-YL acetate
기본 정보
- CAS
851895-79-9- 표준 SMILES
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(n4cnc5ccccc54)=CC[C@@H]32)C1- InChIKey
BMVDJAHFXLMNKS-APJCQQALSA-N- 분자식
- C28H34N2O2
- 평균 분자량
- 430.6 g/mol
- 단동위원소 질량
- 430.26202833
이름 및 식별자
- 우선 이름
- (3S,8R,9S,10R,13S,14S)-17-(1H-Benzo[D]imidazol-1-YL)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[A]phenanthren-3-YL acetate
- IUPAC
- [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
- 영어명
- (3beta)-17-(1H-Benzimidazol-1-yl)androsta-5,16-dien-3-ol 3-acetate
- 분자식
- C28H34N2O2
- 분자량
- 430.58176
이름 및 동의어
851895-79-9(3S,8R,9S,10R,13S,14S)-17-(1H-BENZO[D]IMIDAZOL-1-YL)-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL ACETATE(3beta)-17-(1H-Benzimidazol-1-yl)androsta-5,16-dien-3-ol 3-acetateSCHEMBL941180BMVDJAHFXLMNKS-APJCQQALSA-NDTXSID001157707CS-M0072DB-247046D7736017-(1H-Benzimidazol-1-yl)androsta-5,16-dien-3beta-yl acetate3beta-Acetoxy-17-(1H-benzimidazol-1-yl)-androsta-5,16-diene3beta-Acetoxy-17-(1H-benzimidazol-1-yl)androsta-5,16-diene
이름 더 보기
Androsta-5,16-dien-3-ol, 17-(1H-benzimidazol-1-yl)-, 3-acetate, (3β)-(3S,8R,9S,10R,13S)-17-(1H-benzo[d]imidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
Androsta-5,16-dien-3-ol, 17-(1H-benzimidazol-1-yl)-, 3-acetate, (3|A)-Androsta-5,16-dien-3-ol, 17-(1H-benzimidazol-1-yl)-, 3-acetate, (3I(2))-[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
데이터베이스 식별자
- CAS
851895-79-9- PubChem CID
- 11464592
- DTXSID
DTXSID001157707
물성
구조 계산 물성
- XLogP
- 5.8
- 극성 표면적
- 44.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 848
물리화학적 성질
- 녹는점
- 159 · 159-160℃
- 끓는 점
- 567.5 · 567.5±60.0 °C(Predicted)
- 밀도
- 1.26 · 1.26
- 산도 계수 (pKa)
- 4.96 · 4.96±0.10(Predicted)
관련 반응
3건
화합물 노트
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