CAS 2182-14-1 Vindoline (HCID 260535)

기본 정보

CAS: 2182-14-1
표준 SMILES: CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32
InChIKey: CXBGOBGJHGGWIE-ACSXSLCXSA-N
분자식: C25H32N2O6
평균 분자량: 456.5 g/mol
단동위원소 질량: 456.22603674

개요

Vindoline is a methyl ester, a tertiary alcohol, a vinca alkaloid, an organic heteropentacyclic compound, an alkaloid ester, an acetate ester and a tertiary amino compound. It is a conjugate base of a vindolinium(1+).

이름 및 식별자

우선 이름: Vindoline
IUPAC: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
영어명: Vindoline
분자식: C25H32N2O6
분자량: 456.53

이름 및 동의어

Vindoline2182-14-1Vindolin(-)-VindolineNSC91994571PJ1LW03NSC-91994CHEBI:16380DTXSID901045589NSC-628056(2beta,3beta,4beta,5alpha,12beta,19alpha)-4-(Acetyloxy)-6,7-didehydro-3-hydroxy-16-methoxy-1-methylaspidospermidine-3-carboxylic acidmethyl 4beta-acetyloxy-3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate

이름 더 보기

(2beta,3beta,4beta,5alpha,12beta,19alpha)-4-(acetyloxy)-6,7-didehydro-3-hydroxy-16-methoxy-1-methyl-aspidospermidine-3-carboxylic acid methyl esterNSC 91994WenduolingVindoline TartrateVindoline, ≥98.0%(HPLC)Vindoline, 10 mM in DMSOVindoline, froM Myrica rubra

NSC628056methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo(10.6.1.01,9.02,7.016,19)nonadeca-2(7),3,5,13-tetraene-10-carboxylatemethyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylateRefChem:194275DTXCID101527515(2 beta,3 beta,4 beta,5 alpha,12 beta,19 alpha)-4-(acetyloxy)-6,7-didehydro-3-hydroxy-16-methoxy-1-methylaspidospermidine-3-carboxylic acid218-558-0MFCD27991347

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 88.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 8
회전 가능 결합 수: 6
무거운 원자 수: 33
형식 전하: 0
복잡도: 864

물리화학적 성질

녹는점: 163 · 163-1650C
끓는 점: 569.8 · 569.8±50.0 °C(Predicted)
밀도: 1.33 · 1.33±0.1 g/cm3(Predicted)
저장 조건: -20 °C · -20°C Freezer
용해도: 클로로포름(약간 용해됨), 에탄올(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 5.5 in · 5.5 in 66% DMF (Moza, Trojánek)
물리적 상태: 백색 내지 황백색의 결정성 분말.
색상: 흰색에서 황백색까지
InChIKey: CXBGOBGJHGGWIE-KCXUSKTKNA-N
SMILES: [C@@]123CCN4CC=C[C@](CC)([C@H](OC(=O)C)[C@@](O)(C(=O)OC)[C@@]1([H])N(C1C=C(OC)C=CC2=1)C)[C@]34[H] |&1:0,7,10,15,21,33,r|

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H341 (97.5%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesMuta. 2 (97.5%)

안전 데이터

rtecs: CJ0120000
HS 번호: 29339900
risk_code: 68
hazard_code: Xn
safety_code: 36/37-24/25

화학 및 산업

응용 분야

용도Vindoline is a novel antitumor agent.

상·하류 제품 정보

하류 제품

빈블라스틴 황산염, 모노수화물

공급사100 곳

北京华美互利生物化工010-56205725 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]

Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]

화합물 노트

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Vindoline