Ganoleucoin J
기본 정보
- 표준 SMILES
CC(=O)O[C@H]1C(=O)C2=C([C@@H](O)C[C@H]3[C@](C)(COC(=O)C[C@@](C)(O)CC(=O)O)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]12C- InChIKey
IOWUVXAOWFISEL-PKNWOKOSSA-N- 분자식
- C38H52O13
- 평균 분자량
- 716.8 g/mol
- 단동위원소 질량
- 716.34079172
개요
Ganoleucoin J is a triterpenoid.
이름 및 식별자
- 우선 이름
- Ganoleucoin J
- IUPAC
- (E,6R)-6-[(4R,5R,7S,10S,12R,13R,14R,17R)-12-acetyloxy-4-[[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxymethyl]-7-hydroxy-4,10,13,14-tetramethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
이름 및 동의어
Ganoleucoin J(E,6R)-6-[(4R,5R,7S,10S,12R,13R,14R,17R)-12-acetyloxy-4-[[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxymethyl]-7-hydroxy-4,10,13,14-tetramethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid(6R)-6-((2S,6R,7R,9S,11R,14R,15R,16R)-16-(Acetyloxy)-6-((((3S)-4-carboxy-3-hydroxy-3-methylbutanoyl)oxy)methyl)-9-hydroxy-2,6,11,15-tetramethyl-5,12,17-trioxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-2-methylhept-2-enoate(6R)-6-[(2S,6R,7R,9S,11R,14R,15R,16R)-16-(Acetyloxy)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-9-hydroxy-2,6,11,15-tetramethyl-5,12,17-trioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate(E,6R)-6-((4R,5R,7S,10S,12R,13R,14R,17R)-12-acetyloxy-4-(((3S)-4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl)-7-hydroxy-4,10,13,14-tetramethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta(a)phenanthren-17-yl)-2-methylhept-2-enoic acidRefChem:142541CHEMBL3594151CHEBI:220004BDBM50104763
데이터베이스 식별자
- ChEMBL
CHEMBL3594151- ChEBI
CHEBI:220004- Nikkaji
- J3.501.457H
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 219 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 51
- 형식 전하
- 0
- 복잡도
- 1,610
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