기본 정보
- CAS
85137-27-5- 표준 SMILES
O=C(O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)O[C@H]1[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3C(O)O[C@@H]1COC2=O- InChIKey
KBZKILXBWBDWAU-MDOPOXHGSA-N- 분자식
- C41H28O27
- 평균 분자량
- 952.6 g/mol
- 단동위원소 질량
- 952.08179561
개요
CID 14777390 has been reported in Euphorbia makinoi, Quercus aliena, and other organisms with data available.
이름 및 식별자
- 우선 이름
- CID 14777390
- IUPAC
- 2-[[(1R,2S,19R,22R)-7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]-3,4,5-trihydroxybenzoic acid
- 영어명
- 2-O,3-O-[(4,4',5,5',6,6'-Hexahydroxy[1,1'-biphenyl]-2,2'-diyl)dicarbonyl]-4-O,6-O-[[4'-(2,3,4-trihydroxy-6-carboxyphenoxy)-4,5,5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-diyl]dicarbonyl]-D-glucopyranose
- 분자식
- C41H28O27
- 분자량
- 952.64
이름 및 동의어
2-[[(1R,2S,19R,22R)-7,8,9,12,13,14,20,29,30,33,34,35-Dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]-3,4,5-trihydroxybenzoic acidPraecoxin APubChem ID: 147773902-O,3-O-[(4,4',5,5',6,6'-Hexahydroxy[1,1'-biphenyl]-2,2'-diyl)dicarbonyl]-4-O,6-O-[[4'-(2,3,4-trihydroxy-6-carboxyphenoxy)-4,5,5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-diyl]dicarbonyl]-D-glucopyranoseD-Glucose, cyclic 4→2':6→2-[(1S)-4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] cyclic 2,3-[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate]
데이터베이스 식별자
- CAS
85137-27-5- PubChem CID
- 14777390
- Nikkaji
- J406.693F
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 464 Ų
- 수소 결합 공여자 수
- 16
- 수소 결합 수용자 수
- 27
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 68
- 형식 전하
- 0
- 복잡도
- 1,910
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