기본 정보
- CAS
25488-53-3- 표준 SMILES
CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12- InChIKey
PZXJOHSZQAEJFE-FZFNOLFKSA-N- 분자식
- C30H50O3
- 평균 분자량
- 458.7 g/mol
- 단동위원소 질량
- 458.37599545
이름 및 식별자
- 우선 이름
- Dihydrobetulinic Acid
- IUPAC
- (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
- 현지명
- 디히드로베툴린산
- 영어명
- dihydrobetulinic acid
- 분자식
- C30H50O3
- 분자량
- 458.72
이름 및 동의어
Dihydrobetulinic acid25488-53-3(3beta)-3-Hydroxylupan-28-oic acid(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acidCHEBI:65485(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta(a)chrysene-3a-carboxylic acidRefChem:13373320,29-dihydrobetulinic acidCHEMBL373-Hydroxylupan-28-oic acidSCHEMBL37818543beta-Hydroxylupan-28-oic acid
이름 더 보기
디히드로베툴린산Lupan-28-oic acid, 3-hydroxy-, (3β)-
DTXSID40948376PZXJOHSZQAEJFE-FZFNOLFKSA-NBDBM50050950AKOS0407515733-Hydroxylupan-28-oic acid, (3.beta.)Lupan-28-oic acid, 3-hydroxy-, (3beta)-Q27133928(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
데이터베이스 식별자
- CAS
25488-53-3- PubChem CID
- 65319
- DTXSID
DTXSID40948376- ChEMBL
CHEMBL108505- ChEBI
CHEBI:65485- Nikkaji
- J1.592.249D
물성
구조 계산 물성
- XLogP
- 8.3
- 극성 표면적
- 57.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 817
물리화학적 성질
- 녹는점
- 317 · 317-319 °C (decomp)
- 끓는 점
- 547.5 · 547.5±23.0 °C(Predicted)
- 밀도
- 1.053 · 1.053±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.7 · 4.70±0.70(Predicted)
화학 및 산업
공급사9 곳
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
武汉天植生物技术有限公司18607101326 15172504745 · [email protected]
上海萄普生物医药技术有限公司15900573766 18018507602 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
上海依赫生物科技有限公司021-68882955 17721395025 · [email protected]
湖北萃园生物科技有限公司18162795156 18162795156 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
河南威梯希化工科技有限公司0371-55135753 18003832934 · [email protected]
추가 설명
정의ChEBI: A pentacyclic triterpenoid that is lupane having a 3beta-hydroxy and 28-carboxy substituents. Isolated from the leaves of Syzygium claviflorum, it exhibits anti-HIV and antileishmanial activity.
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