기본 정보
- CAS
65700-68-7- 표준 SMILES
CC(C)=CCCC(C)(OC1OC(COC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C- InChIKey
DGBYYDCXKLJFHV-UHFFFAOYSA-N- 분자식
- C46H78O17
- 평균 분자량
- 903.1 g/mol
개요
2-[[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-6-[6-methyl-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol has been reported in Panax japonicus with data available.
이름 및 식별자
- 우선 이름
- 2-[[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-6-[6-methyl-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol
- IUPAC
- 2-[[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-6-[6-methyl-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol
- 영어명
- 3β,6β,12β-Trihydroxy-5α-dammar-24-en-20-yl 6-O-(4-O-β-D-xylopyranosyl-α-D-arabinopyranosyl)-β-D-glucopyranoside
- 분자식
- C46H78O17
- 분자량
- 903.11
이름 및 동의어
Chikusetsusaponin L53β,6β,12β-Trihydroxy-5α-dammar-24-en-20-yl 6-O-(4-O-β-D-xylopyranosyl-α-D-arabinopyranosyl)-β-D-glucopyranosideβ-D-Glucopyranoside, (3β,6α,12β)-3,6,12-trihydroxydammar-24-en-20-yl O-β-D-xylopyranosyl-(1→4)-O-α-D-arabinopyranosyl-(1→6)-
데이터베이스 식별자
- CAS
65700-68-7
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 278 Ų
- 수소 결합 공여자 수
- 11
- 수소 결합 수용자 수
- 17
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 63
- 형식 전하
- 0
- 복잡도
- 1,610
물리화학적 성질
- 끓는 점
- 987.3 · 987.3±65.0 °C(Predicted)
- 밀도
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.9 · 12.90±0.70(Predicted)
관련 반응
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