4,5,6,12,20,21,22,25,26,37,38,41,42,43,55,56,57,63-Octadecahydroxy-2,10,13,16,28,35,47,50,61-nonaoxatridecacyclo[50.10.2.03,8.011,49.014,48.018,23.024,33.027,32.030,39.031,36.040,45.053,62.054,59]tetrahexaconta-1(63),3,5,7,18,20,22,24,26,30,32,36,38,40,42,44,52(64),53(62),54,56,58-henicosaene-9,17,29,34,46,51,60-heptone
기본 정보
- 표준 SMILES
O=C1OC2C(O)OC3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5oc(=O)c6c(c(O)c(O)c7oc(=O)c4c5c76)-c4c(cc(O)c(O)c4O)C(=O)OC3C2OC(=O)c2cc(O)c(c3oc(=O)c4cc(O)c(O)c(O)c4c23)Oc2c1cc(O)c(O)c2O- InChIKey
MLBNOYSFHXHCOV-UHFFFAOYSA-N- 분자식
- C55H30O34
- 평균 분자량
- 1,234.8 g/mol
- 단동위원소 질량
- 1,234.06184804
개요
MLBNOYSFHXHCOV-UHFFFAOYSA-N has been reported in Terminalia catappa with data available.
이름 및 식별자
- 우선 이름
- 4,5,6,12,20,21,22,25,26,37,38,41,42,43,55,56,57,63-Octadecahydroxy-2,10,13,16,28,35,47,50,61-nonaoxatridecacyclo[50.10.2.03,8.011,49.014,48.018,23.024,33.027,32.030,39.031,36.040,45.053,62.054,59]tetrahexaconta-1(63),3,5,7,18,20,22,24,26,30,32,36,38,40,42,44,52(64),53(62),54,56,58-henicosaene-9,17,29,34,46,51,60-heptone
- IUPAC
- 4,5,6,12,20,21,22,25,26,37,38,41,42,43,55,56,57,63-octadecahydroxy-2,10,13,16,28,35,47,50,61-nonaoxatridecacyclo[50.10.2.03,8.011,49.014,48.018,23.024,33.027,32.030,39.031,36.040,45.053,62.054,59]tetrahexaconta-1(63),3,5,7,18,20,22,24,26,30,32,36,38,40,42,44,52(64),53(62),54,56,58-henicosaene-9,17,29,34,46,51,60-heptone
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 567 Ų
- 수소 결합 공여자 수
- 18
- 수소 결합 수용자 수
- 34
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 89
- 형식 전하
- 0
- 복잡도
- 2,810
관련 반응
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