기본 정보
- 표준 SMILES
C/C(=C\CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CCC(=O)[C@@](C)(COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H]1CC3=O)C(=O)O- InChIKey
KQPHEVLEJQGFTM-JSMRCVIMSA-N- 분자식
- C36H48O12
- 평균 분자량
- 672.8 g/mol
- 단동위원소 질량
- 672.31457698
개요
Ganoleucoin K is a triterpenoid.
이름 및 식별자
- 우선 이름
- Ganoleucoin K
- IUPAC
- (E,6R)-6-[(4R,5R,10S,12R,13R,14R,17R)-4-[[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxymethyl]-12-hydroxy-4,10,13,14-tetramethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
이름 및 동의어
Ganoleucoin K(E,6R)-6-[(4R,5R,10S,12R,13R,14R,17R)-4-[[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxymethyl]-12-hydroxy-4,10,13,14-tetramethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid(2E,6R)-6-((2S,6R,7R,11R,14R,15R,16R)-6-((((3S)-4-carboxy-3-hydroxy-3-methylbutanoyl)oxy)methyl)-16-hydroxy-2,6,11,15-tetramethyl-5,9,12,17-tetraoxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-2-methylhept-2-enoate(2E,6R)-6-[(2S,6R,7R,11R,14R,15R,16R)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-16-hydroxy-2,6,11,15-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate(E,6R)-6-((4R,5R,10S,12R,13R,14R,17R)-4-(((3S)-4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl)-12-hydroxy-4,10,13,14-tetramethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methylhept-2-enoic acidRefChem:142542CHEMBL3594152CHEBI:199561BDBM50104764
데이터베이스 식별자
- ChEMBL
CHEMBL3594152- ChEBI
CHEBI:199561- Nikkaji
- J3.501.458F
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 210 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 48
- 형식 전하
- 0
- 복잡도
- 1,540
관련 반응
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