기본 정보
- 표준 SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCN(CC)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12- InChIKey
MCARLRJTSFTBHT-IBZOFXRPSA-N- 분자식
- C45H66N2O5
- 평균 분자량
- 715 g/mol
- 단동위원소 질량
- 714.49717321
이름 및 식별자
- 우선 이름
- 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-[2-carboxyethyl(ethyl)amino]propylcarbamoyl]-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
- IUPAC
- 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-[2-carboxyethyl(ethyl)amino]propylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
이름 및 동의어
SCHEMBL9108077MCARLRJTSFTBHT-IBZOFXRPSA-N4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(3-((2-carboxyethyl)(ethyl)amino)propylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoic acid4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-[2-carboxyethyl(ethyl)amino]propylcarbamoyl]-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
데이터베이스 식별자
- PubChem CID
- 67775911
물성
구조 계산 물성
- XLogP
- 7.6
- 극성 표면적
- 107 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 52
- 형식 전하
- 0
- 복잡도
- 1,430
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