기본 정보
- CAS
4936-61-2- 표준 SMILES
CC(CCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCc4nc5ccccc5[nH]4)CCC32)C1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C- InChIKey
FVFGIQLUIUFCAN-UHFFFAOYSA-N- 분자식
- C54H82N2O3
- 평균 분자량
- 807.2 g/mol
- 단동위원소 질량
- 806.63254448
이름 및 식별자
- 우선 이름
- 4-(3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid 17-[3-(1H-benzoimidazol-2-yl)-1-methyl-propyl]-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester
- IUPAC
- [17-[4-(1H-benzimidazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
이름 및 동의어
NSC6863364936-61-2DTXSID603332654-(3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid 17-[3-(1H-benzoimidazol-2-yl)-1-methyl-propyl]-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester[17-[3-(1H-benzimidazol-2-yl)-1-methyl-propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate1-[4-(1H-1,3-Benzimidazol-2-yl)butan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl 4-(7-hydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl)pentanoate
데이터베이스 식별자
- CAS
4936-61-2- PubChem CID
- 496334
- DTXSID
DTXSID60333265
물성
구조 계산 물성
- XLogP
- 15.4
- 극성 표면적
- 75.2 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 59
- 형식 전하
- 0
- 복잡도
- 1,520
관련 반응
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