기본 정보
- CAS
219997-55-4- 표준 SMILES
C[C@H](CCC(=O)NCCCN(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C- InChIKey
UQWAQGDEQSQYLD-ZWPIQKCBSA-N- 분자식
- C66H113N3O19
- 평균 분자량
- 1,252.6 g/mol
- 단동위원소 질량
- 1,251.79682838
이름 및 식별자
- 우선 이름
- (N-(3-cholamidopropyl)-N-(3-lactobionamidopropyl))cholamide
- IUPAC
- (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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]-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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]propyl]amino]propyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
이름 및 동의어
XTC7H88KNDSCH-209702219997-55-4(N-(3-Cholamidopropyl)-N-(3-lactobionamidopropyl))cholamide[N-(3-cholamidopropyl)-N-(3-lactobionamidopropyl)]cholamideRefChem:1051001SYN3Glycocholic Acid Impurity 17(3alpha,5beta,7alpha,12alpha)-N-[3-[(4-O-beta-D-Galactopyranosyl-D-gluconoyl)amino]propyl]-3,7,12-trihydroxy-N-[3-[[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]propyl]cholan-24-amideCholan-24-amide, N-[3-[(4-O-beta-D-galactopyranosyl-D-gluconoyl)amino]propyl]-3,7,12-trihydroxy-N-[3-[[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]propyl]-, (3alpha,5beta,7alpha,12alpha)-
데이터베이스 식별자
- CAS
219997-55-4- PubChem CID
- 166177237
- UNII
- XTC7H88KND
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 380 Ų
- 수소 결합 공여자 수
- 16
- 수소 결합 수용자 수
- 19
- 회전 가능 결합 수
- 24
- 무거운 원자 수
- 88
- 형식 전하
- 0
- 복잡도
- 2,350
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