4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-((5-fluoropyridin-2-yl)methylamino)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoic acid

HCID 68358134
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기본 정보

표준 SMILES
C=C(C)[C@@H]1CC[C@]2(NCc3ccc(F)cn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey
MCVVWCXSCNPFMG-ZTESCHFWSA-N
분자식
C42H55FN2O2
평균 분자량
638.9 g/mol
단동위원소 질량
638.42475716

이름 및 식별자

우선 이름
4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-((5-fluoropyridin-2-yl)methylamino)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoic acid
IUPAC
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(5-fluoro-2-pyridinyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

이름 및 동의어

SCHEMBL12698183MCVVWCXSCNPFMG-ZTESCHFWSA-N4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-((5-fluoropyridin-2-yl)methylamino)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoic acid

데이터베이스 식별자

PubChem CID
68358134

물성

구조 계산 물성

XLogP
7.9
극성 표면적
62.2 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
5
회전 가능 결합 수
6
무거운 원자 수
47

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4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-((5-fluoropyridin-2-yl)methylamino)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoic acid (HCID 68358134)｜Huagongshe