기본 정보
- CAS
73839-72-2- 표준 SMILES
CCCOc1c(OC)cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc1OC- InChIKey
HMBXYYWCEVNNLZ-TZGCRGLASA-N- 분자식
- C30H36O13
- 평균 분자량
- 604.6 g/mol
- 단동위원소 질량
- 604.2155912
이름 및 식별자
- 우선 이름
- Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 5,8,8a,9-tetrahydro-9-(beta-D-glucopyranosyloxy)-5-(3,5-dimethoxy-4-propoxyphenyl)-, (5R-(5-alpha,5a-beta,8a-alpha,9-alpha))-
- IUPAC
- (5R,5aR,8aR,9R)-9-(3,5-dimethoxy-4-propoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
- 영어명
- (5R,5aα)-5,8,8aβ,9-Tetrahydro-9β-(β-D-glucopyranosyloxy)-5β-(3,5-dimethoxy-4-propoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one
- 분자식
- C30H36O13
- 분자량
- 604.6
이름 및 동의어
73839-72-2Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 5,8,8a,9-tetrahydro-9-(beta-D-glucopyranosyloxy)-5-(3,5-dimethoxy-4-propoxyphenyl)-, (5R-(5-alpha,5a-beta,8a-alpha,9-alpha))-BRN 00743974'-Propyl-demethylpodophyllotoxin-glucosid4'-Propyl-demethylpodophyllotoxin-glucosid [German]DTXSID60224366(5R,5aalpha)-5,8,8abeta,9-Tetrahydro-9beta-(beta-D-glucopyranosyloxy)-5beta-(3,5-dimethoxy-4-propoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one(5R,5aR,8aR,9R)-9-(3,5-Dimethoxy-4-propoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl beta-D-glucopyranoside4'-Propyl-demethylpodophillotoxin-glucoside(5R,5aα)-5,8,8aβ,9-Tetrahydro-9β-(β-D-glucopyranosyloxy)-5β-(3,5-dimethoxy-4-propoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-oneFuro[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5-(3,5-dimethoxy-4-propoxyphenyl)-9-(β-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-, [5R-(5α,5aβ,8aα,9α)]- (9CI)
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 172 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 939
물리화학적 성질
- 끓는 점
- 790.9 · 790.9±60.0 °C(Predicted)
- 밀도
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.84 · 12.84±0.70(Predicted)
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