2-[18-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosan-8-yl]acetic acid
기본 정보
- 표준 SMILES
C=C(C)C1CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(CCC4C5(C)C(CC(=O)O)OC(C)(C)C5CCC43C)C12- InChIKey
CNNOYZDJRLCNJD-UHFFFAOYSA-N- 분자식
- C48H76O19
- 평균 분자량
- 957.1 g/mol
- 단동위원소 질량
- 956.49808021
개요
2-[18-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosan-8-yl]acetic acid has been reported in Eleutherococcus sessiliflorus with data available.
이름 및 식별자
- 우선 이름
- 2-[18-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosan-8-yl]acetic acid
- IUPAC
- 2-[18-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosan-8-yl]acetic acid
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 301 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 19
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 67
- 형식 전하
- 0
- 복잡도
- 1,850
관련 반응
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