31-O-데메틸타크로리무스

31-O-Demethyl-FK506

HCID 6444024
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기본 정보

CAS
135635-47-1
표준 SMILES
C=CCC1/C=C(\C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(/C(C)=C/C3CCC(O)C(O)C3)C(C)C(O)CC1=O)C(C)CC2OC
InChIKey
VHOPGJHKSPGXIZ-MKSXAWMCSA-N
분자식
C43H67NO12
평균 분자량
790 g/mol

개요

structure in first source

이름 및 식별자

우선 이름
31-O-Demethyl-FK506
IUPAC
(18E)-12-[(E)-1-(3,4-dihydroxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
현지명
31-O-데메틸타크로리무스
영어명
31-O-Demethyltacrolimus
분자식
C43H67NO12
분자량
789.99

이름 및 동의어

31-O-Demethyl-FK50631-O-Demethyl-FK-506135635-47-131-O-demethylFK506RefChem:91165031-O-desmethylFK-506(18E)-12-[(E)-1-(3,4-dihydroxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone31-O-demethylFK-506SCHEMBL8365690VHOPGJHKSPGXIZ-AMASXYNMSA-N15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 3-(2-(3,4-dihydroxycyclohexyl)-1-methylethenyl)- 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propenyl)-31-O-데메틸타크로리무스
이름 더 보기
31-O-Desmethyl tacrolimusTacrolimus Impurity 40Tacrolimus Impurity 3731-O-Demethyltacrolimus15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 3-[2-(3,4-dihydroxycyclohexyl)-1-methylethenyl]-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-

데이터베이스 식별자

CAS
135635-47-1
PubChem CID
6444024

물성

구조 계산 물성

XLogP
2.2
극성 표면적
189 Ų
수소 결합 공여자 수
4
수소 결합 수용자 수
12
회전 가능 결합 수
6
무거운 원자 수
56

물리화학적 성질

끓는 점
872.1 · 872.1±75.0 °C(Predicted)
밀도
1.21 · 1.21±0.1 g/cm3(Predicted)
산도 계수 (pKa)
9.96 · 9.96±0.70(Predicted)

화학 및 산업

공급사9 곳

广州佳途科技股份有限公司81960175 18933936954 · [email protected]
上海尺水药物研究有限公司[email protected] 13564957716 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
深圳市恒丰万达医药科技有限公司18126517264 · [email protected]

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