기본 정보
- CAS
2259-06-5- 표준 SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)OC)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
XNZIMRUZBOZIBC-JVRMVBBZSA-N- 분자식
- C31H50O3
- 평균 분자량
- 470.7 g/mol
- 단동위원소 질량
- 470.37599545
개요
Betulinic acid methyl ester is a triterpenoid.
이름 및 식별자
- 우선 이름
- Methyl Betulinate
- IUPAC
- methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
- 현지명
- 베툴린산메틸에스테르
- 영어명
- Betulinic acid methyl ester
- 분자식
- C31H50O3
- 분자량
- 470.73
이름 및 동의어
METHYL BETULINATE2259-06-5methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylateLup-20(29)-en-28-oic acid, 3-hydroxy-, methyl ester, (3beta)-methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta(a)chrysene-3a-carboxylateRefChem:1089547218-857-6Betulinic acid methyl esterbetulinic acid methylesterCHEMBL295602MFCD00017379NSC152532
이름 더 보기
베툴린산메틸에스테르Methylbetulinatebetulinate, MethylBETULINIC ACID METHYL ESTER hplcBETULINIC ACID METHYLESTER WITH HPLC3B-HYDROXY-LUP-20(29)-EN-28-OIC ACID METHYL ESTERLup-20(29)-en-28-oic acid, 3-hydroxy-, methyl ester, (3)-Lup-20(29)-en-28-oic acid, 3-hydroxy-, methyl ester, (3β)-
물성
구조 계산 물성
- XLogP
- 8.5
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 876
물리화학적 성질
- 녹는점
- 222 · 222-223°C
- 끓는 점
- 523.5 · 523.5±33.0 °C(Predicted)
- 밀도
- 1.036 · 1.036±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 15.16 · 15.16±0.70(Predicted)
- 물리적 상태
- 고체
- LogP
- 9.4 · 9.400 (est)
화학 및 산업
응용 분야
개요Betulinic acid methyl ester is a lupane-type triterpenoid and an esterified version of betulinic acid that has been found in Helicteres hirsuta and has diverse biological activities. It inhibits HIV-1 reverse transcriptase (IC50 = 11 μM). Betulinic acid methyl ester is active against L. braziliensis and T. cruzi (IC50s = 69.9 and 93.3 μM, respectively). It induces melanogenesis in (EC50 = 2.5 μM) and inhibits the growth of B16 2F2 melanoma cells in vitro (IC50 = 4.9 μM). Betulinic acid methyl ester is cytotoxic to SK-LU-1, HepG2, HeLa, SK-MEL-2, and AGS cells (IC50s = 60.84, 77.43, 80.17, 66.17, and 69.94 μg/ml, respectively).
공급사42 곳
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Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
成都普睿法药物研发有限公司82633860 18982077548 · [email protected]
Aladdin Scientific[email protected]
湖北丹鼎医药科技有限公司18917019315（微信同号） 17701422019 · [email protected]
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孟成科技（上海）有限公司
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