(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-((2-(N-(5-chloropyridin-2-yl)-1,1,1-trifluoromethylsulfonamido)ethyl)amino)-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 trifluoromethanesulfonate

HCID 86692356
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기본 정보

표준 SMILES
C=C(C)[C@@H]1CC[C@]2(NCCN(c3ccc(Cl)cn3)S(=O)(=O)C(F)(F)F)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(OS(=O)(=O)C(F)(F)F)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey
GQWXOELFVYKLHX-PJVHCMFGSA-N
분자식
C38H52ClF6N3O5S2
평균 분자량
844.4 g/mol
단동위원소 질량
843.2941108

이름 및 식별자

우선 이름
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-((2-(N-(5-chloropyridin-2-yl)-1,1,1-trifluoromethylsulfonamido)ethyl)amino)-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 trifluoromethanesulfonate
IUPAC
[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-[2-[(5-chloro-2-pyridinyl)-(trifluoromethylsulfonyl)amino]ethylamino]-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] trifluoromethanesulfonate

이름 및 동의어

SCHEMBL15166629GQWXOELFVYKLHX-PJVHCMFGSA-N(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-((2-(N-(5-chloropyridin-2-yl)-1,1,1-trifluoromethylsulfonamido)ethyl)amino)-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 trifluoromethanesulfonate

데이터베이스 식별자

PubChem CID
86692356

물성

구조 계산 물성

XLogP
11.3
극성 표면적
122 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
14
회전 가능 결합 수
9
무거운 원자 수
55

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