기본 정보
- CAS
58546-61-5- 표준 SMILES
COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
XPORLJWHBRUXGD-HWIUFREPSA-N- 분자식
- C43H68O14
- 평균 분자량
- 809 g/mol
- 단동위원소 질량
- 808.46090684
개요
Chikusetsusaponin-IVa methyl ester is a triterpenoid saponin. It has a role as a metabolite.
이름 및 식별자
- 우선 이름
- Chikusetsusaponin-Iva Methyl Ester
- IUPAC
- methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
- 영어명
- β-D-Glucopyranosiduronic acid, (3β)-28-(β-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl, methyl ester
- 분자식
- C43H68O14
- 분자량
- 808.99
이름 및 동의어
Chikusetsusaponin-IVa methyl ester58546-61-5methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylateDTXSID50348500methyl (2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylateRefChem:1081412DTXCID40299572Chikusetsusaponin IVa methyl esterorb2893308CHEMBL1773984CHEBI:67978TN8719
이름 더 보기
β-D-Glucopyranosiduronic acid, (3β)-28-(β-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl, methyl ester
Q271364631-O-{3beta-[(6-Methyl-beta-D-glucopyranuronosyl)oxy]-28-oxoolean-12-en-28-yl}-beta-D-glucopyranoseoleanolic acid 3-O-[beta-D-glucuronopyranoside-6'-O-methyl ester]-28-O-beta-D-glucopyranoside
데이터베이스 식별자
- CAS
58546-61-5- PubChem CID
- 637855
- DTXSID
DTXSID50348500- ChEMBL
CHEMBL1773984- ChEBI
CHEBI:67978- Nikkaji
- J525.038B
물성
구조 계산 물성
- XLogP
- 4.7
- 극성 표면적
- 222 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 57
- 형식 전하
- 0
- 복잡도
- 1,580
물리화학적 성질
- 끓는 점
- 841.6 · 841.6±65.0 °C(Predicted)
- 밀도
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.52 · 12.52±0.70(Predicted)
화학 및 산업
공급사11 곳
陕西格列弗生物科技研究有限责任公司13892423764 · [email protected]
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
成都普睿法药物研发有限公司82633860 18982077548 · [email protected]
湖北丹鼎医药科技有限公司17701422019 17701422019 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
四川精萃天成药物科技有限公司028-87865381 18108190480 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海孚宇生物科技有限公司18672534757 · [email protected]
成都普瑞法科技开发有限公司+86-28-82633860; +86-18080483897 · [email protected]
湖北达豪化工有限公司027-027-59106191 13986034860 · [email protected]
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