기본 정보
- CAS
132910-41-9- 표준 SMILES
C[C@H](CCC(=O)NCCNC(=S)Nc1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O.Cl.Cl- InChIKey
AXZSESFQAWXJCB-KANJYBDXSA-N- 분자식
- C44H69Cl2N5O12S
- 평균 분자량
- 963 g/mol
개요
cholic acid conjugate with EDTA; structure given in first source; RN given is for diHCl
이름 및 식별자
- 우선 이름
- N-carboxymethyl)-N-(2-(bis(carboxymethyl)amino)ethyl)-3-(4-(N'-(2-((3,7,12-trihydroxycholan-24-oyl)amino)ethyl)(thioureido)phenyl)alanine
- IUPAC
- (2S)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-[4-[2-[[(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethylcarbamothioylamino]phenyl]propanoic acid;dihydrochloride
- 영어명
- N-carboxymethyl)-N-(2-(bis(carboxymethyl)amino)ethyl)-3-(4-(N'-(2-((3,7,12-trihydroxycholan-24-oyl)amino)ethyl)(thioureido)phenyl)alanine
- 분자식
- C44H69Cl2N5O12S
- 분자량
- 963.01596
이름 및 동의어
Cbatpaa132910-41-9N-Carboxymethyl)-N-(2-(bis(carboxymethyl)amino)ethyl)-3-(4-(N'-(2-((3,7,12-trihydroxycholan-24-oyl)amino)ethyl)(thioureido)phenyl)alanineRefChem:163098(2S)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-[4-[2-[[(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethylcarbamothioylamino]phenyl]propanoic acid;dihydrochloride
데이터베이스 식별자
- CAS
132910-41-9- PubChem CID
- 3037837
물성
구조 계산 물성
- 극성 표면적
- 302 Ų
- 수소 결합 공여자 수
- 12
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 21
- 무거운 원자 수
- 64
- 형식 전하
- 0
- 복잡도
- 1,580
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