hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[9-[[(2R,3S,4R,5R)-2,3,5,6-tetrasulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]nonylamino]ethyl]-3,4-disulfonatooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate
기본 정보
- CAS
123072-47-9- 표준 SMILES
O=C(NCCCCCCCCCNC(=O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])[C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])[C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]- InChIKey
QIEBJHZHSGPTLO-RHJKJSOWSA-A- 분자식
- C33H46N2Na16O70S16
- 평균 분자량
- 2,471.6 g/mol
- 단동위원소 질량
- 2,469.3995701
이름 및 식별자
- 우선 이름
- hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[9-[[(2R,3S,4R,5R)-2,3,5,6-tetrasulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]nonylamino]ethyl]-3,4-disulfonatooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate
- IUPAC
- hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[9-[[(2R,3S,4R,5R)-2,3,5,6-tetrasulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]nonylamino]ethyl]-3,4-disulfonatooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate
이름 및 동의어
LW 10086123072-47-9DTXSID90153857Hexadecasodium [(nonane-1,9-diyl)bis(azanediyl)-(2R,3R,4S,5R)-6-oxo-3-({(2S,3R,4S,5S,6R)-3,4,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl}oxy)hexane-6,1,2,4,5-pentayl] octasulfate
데이터베이스 식별자
- CAS
123072-47-9- PubChem CID
- 5487982
- DTXSID
DTXSID90153857
물성
구조 계산 물성
- 극성 표면적
- 1,290 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 70
- 회전 가능 결합 수
- 42
- 무거운 원자 수
- 137
- 형식 전하
- 0
- 복잡도
- 4,850
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