기본 정보
- CAS
1134138-66-1- 표준 SMILES
CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)C(OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)C- InChIKey
ZWCCPUWSKJGJNH-ZTJXRXMQSA-N- 분자식
- C32H50O13
- 평균 분자량
- 642.7 g/mol
개요
Jatamanvaltrate B has been reported in Nardostachys jatamansi and Valeriana jatamansi with data available.
이름 및 식별자
- 우선 이름
- Jatamanvaltrate B
- IUPAC
- [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate
- 영어명
- JataManvaltrate B
- 분자식
- C32H50O13
- 분자량
- 642.73
이름 및 동의어
JATAMANVALTRATE B1134138-66-1[(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate((1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-1,5,6,7a-tetrahydrocyclopenta(c)pyran-4-yl)methyl 3-methyl-2-(3-methylbutanoyloxy)butanoateRefChem:150394CHEMBL554325SCHEMBL29425992AKOS040761925F92861Butanoic acid, 3-methyl-2-(3-methyl-1-oxobutoxy)-, [(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-1,4a,5,6,7,7a-hexahydro-4a,7-dihydroxy-1-(3-methyl-1-oxobutoxy)-7-[(3-methyl-1-oxobutoxy)methyl]cyclopenta[c]pyran-4-yl]methyl ester
데이터베이스 식별자
- CAS
1134138-66-1- ChEMBL
CHEMBL554325- Nikkaji
- J2.731.044C
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 181 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 20
- 무거운 원자 수
- 45
- 형식 전하
- 0
- 복잡도
- 1,110
물리화학적 성질
- 끓는 점
- 692.3 · 692.3±55.0 °C(Predicted)
- 밀도
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.11 · 11.11±0.70(Predicted)
화학 및 산업
공급사17 곳
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
山东小野化学股份有限公司0539-6362799 20）
爱必信（上海）生物科技有限公司13761418683 · [email protected]
上海博湖生物科技有限公司021-57763112 13585886131 · [email protected]
雷丁科技0510-85629785 18013409632 · [email protected]
上海莫奇生物科技有限公司13341702378 · [email protected]
四川百奥克睿生物科技有限公司28-86-28-8543-3893 13260669172 · [email protected]
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