플루프로스테놀

Fluprostenol

HCID 5311100CAS 40666-16-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: WWSWYXNVCBLWNZ-QIZQQNKQSA-N
분자식: C23H29F3O6
평균 분자량: 458.5 g/mol
단동위원소 질량: 458.19162313

이름 및 식별자

우선 이름: Fluprostenol
IUPAC: (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
현지명: 플루프로스테놀
영어명: Fluprostenol
분자식: C23H29F3O6
분자량: 458.47

이름 및 동의어

fluprostenolFluprostenolumtravoprost free acid40666-16-8FluoprostenolICI 81,008(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid358S7VUE5NCHEBI:60782ICI-80008 FREE ACIDICI 80,008 FREE ACIDICI 81008

이름 더 보기

플루프로스테놀Fluoro ProstaglandinWWSWYXNVCBLWNZ-QIZQQNKQSA-NFLUPROSTENOL, ETHANOL SOLUTIONTravoprost Impurity 31((±)-Fluprostenol)(±)-16-(3-trifluoromethylphenoxy)tetranorprostaglandin f2α(+/-)-16-(3-TRIFLUOROMETHYLPHENOXY)TETRANORPROSTAGLANDIN F2ALPHA(+/-)16-(M-TRIFLUOROMETHYLPHENOXY)-TETRANOR-PROSTAGLANDIN F2ALPHA(+/-)-9ALPHA,11ALPHA,15R-TRIHYDROXY-16-(3-(TRIFLUOROMETHYL)PHENOXY)-17,18,19, 20-TETRANORPROSTA 5Z,13E-DIEN-1-OIC ACID(5Z)-rel-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-butenyl]cyclopentyl]-5-heptenoic acid

ICI-81008rac-(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl]hept-5-enoic acid(Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((E,3R)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)but-1-enyl)cyclopentyl)hept-5-enoic acidrac-(5Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((1E,3R)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)cyclopentyl)hept-5-enoic acidRefChem:921725255-029-3(+)-fluprostenoltravoprost acid

데이터베이스 식별자

CAS: 40666-16-8、54276-17-4
PubChem CID: 5311100
DTXSID: DTXSID7046122
ChEMBL: CHEMBL1201379
ChEBI: CHEBI:60782
UNII: 358S7VUE5N、MEH3MCE8X1
EC Number: 255-029-3
Nikkaji: J238.396I

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 107 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 9
회전 가능 결합 수: 11
무거운 원자 수: 32
형식 전하: 0
복잡도: 636

물리화학적 성질

끓는 점: 608 · 608.0±55.0 °C(Predicted)
밀도: 1.335 · 1.335
저장 조건: 20 °C · −20°C
물리적 상태: 에탄올(1mg/100μl)에 용해된 무색 오일입니다.
산도 계수 (pKa): 4.76 · 4.76±0.10(Predicted)
InChIKey: WWSWYXNVCBLWNZ-QAAGTRDINA-N
SMILES: C(O)(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COC1=CC=CC(C(F)(F)F)=C1 |&1:9,10,13,15,18,r|

안전 및 규제

유해성 정보

Other Safety Information · 1건

IMAP assessments - 5-Heptenoic acid, 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-butenyl]cyclopentyl]-, [1.alpha.(Z),2.beta.(1E,3R*),3.alpha.,5.alpha.]-(.+-.)-: Human health tier I assessment；IMAP assessments - 5-Heptenoic acid, 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-butenyl]cyclopentyl]-, [1.alpha.(Z),2.beta.(1E,3R*),3.alpha.,5.alpha.]-(.+-.)-: Environment tier I assessment