치노인137
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
기본 정보
- CAS
71299-82-6- 표준 SMILES
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO- InChIKey
NQFPSOQXUDGJNV-ZQOBQRRWSA-N- 분자식
- C61H86ClNO39
- 평균 분자량
- 1,492.8 g/mol
- 단동위원소 질량
- 1,491.4465496
이름 및 식별자
- 우선 이름
- 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
- IUPAC
- 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
- 현지명
- 치노인137
- 영어명
- chinoin 137
- 분자식
- C61H86ClNO39
- 분자량
- 1492.77184
이름 및 동의어
71299-82-6CH 137SCHEMBL11491489치노인137chinoin 137
데이터베이스 식별자
- CAS
71299-82-6- PubChem CID
- 14330722
물성
구조 계산 물성
- 극성 표면적
- 623 Ų
- 수소 결합 공여자 수
- 22
- 수소 결합 수용자 수
- 39
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 102
- 형식 전하
- 0
- 복잡도
- 1,990
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