(1S,4S,7S,8S,9R,11S,13S,14S,18S,22S,25S,27R,28S,29S,30R,32R,34R,35S,37R,38R,41R,42R,46S,53S,55R,56R,57S,58R)-7,8,18,28,29,35,55,56,58-nonahydroxy-30-(hydroxymethyl)-13,18,37,41,48,48,53,54,54-nonamethyl-57-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.211,14.222,25.134,38.01,46.04,9.027,32.037,42.045,53]octapentacont-44-ene-2,16,20-trione
기본 정보
- 표준 SMILES
C[C@@H]1O[C@H]2O[C@H]3[C@@H](OC[C@H](O)[C@@H]3O)OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](OC(=O)C[C@](C)(O)CC(=O)O[C@@H]1[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4- InChIKey
LZNXDNDTHPMVMR-MPHCINSUSA-N- 분자식
- C64H100O29
- 평균 분자량
- 1,333.5 g/mol
- 단동위원소 질량
- 1,332.63502718
개요
LZNXDNDTHPMVMR-MPHCINSUSA-N has been reported in Actinostemma tenerum with data available.
이름 및 식별자
- 우선 이름
- (1S,4S,7S,8S,9R,11S,13S,14S,18S,22S,25S,27R,28S,29S,30R,32R,34R,35S,37R,38R,41R,42R,46S,53S,55R,56R,57S,58R)-7,8,18,28,29,35,55,56,58-nonahydroxy-30-(hydroxymethyl)-13,18,37,41,48,48,53,54,54-nonamethyl-57-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.211,14.222,25.134,38.01,46.04,9.027,32.037,42.045,53]octapentacont-44-ene-2,16,20-trione
- IUPAC
- (1S,4S,7S,8S,9R,11S,13S,14S,18S,22S,25S,27R,28S,29S,30R,32R,34R,35S,37R,38R,41R,42R,46S,53S,55R,56R,57S,58R)-7,8,18,28,29,35,55,56,58-nonahydroxy-30-(hydroxymethyl)-13,18,37,41,48,48,53,54,54-nonamethyl-57-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.211,14.222,25.134,38.01,46.04,9.027,32.037,42.045,53]octapentacont-44-ene-2,16,20-trione
물성
구조 계산 물성
- XLogP
- -0.7
- 극성 표면적
- 445 Ų
- 수소 결합 공여자 수
- 14
- 수소 결합 수용자 수
- 29
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 93
- 형식 전하
- 0
- 복잡도
- 2,740
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