기본 정보
- CAS
640-28-8- 표준 SMILES
C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CC/C(C)=C/C(=O)O- InChIKey
QYCOHMYDSOZCQD-GWEOMKHGSA-N- 분자식
- C20H30O4
- 평균 분자량
- 334.4 g/mol
개요
agathic acid has been reported in Chromocleista, Copaifera, and other organisms with data available.
이름 및 식별자
- 우선 이름
- Agathic Acid
- IUPAC
- (1S,4aR,5S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
- 현지명
- 아가트산
- 영어명
- agathic acid
- 분자식
- C20H30O4
- 분자량
- 334.45
이름 및 동의어
Agathic acid640-28-8Labda-8(17),13-diene-15,19-dioic acid(1S,4aR,5S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid(1S,4aR,5S,8aR)-5-((E)-4-carboxy-3-methylbut-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acidRefChem:110097(1R,4aS,5R,8aS)-5-((E)-4-carboxy-3-methylbut-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acidagathicacidCHEMBL457162orb1986592SCHEMBL29358171AKOS040750189
이름 더 보기
아가트산(13E)-Labda-8(17),13-diene-15,19-dioic acid(E)-5-[(1S,4aR,8aR)-2-Methylene-5β-carboxy-5,8aβ-dimethyldecalin-1β-yl]-3-methyl-2-pentenoic acid(1S,4aβ,5β,8aα)-5-[(E)-4-Carboxy-3-methyl-3-butenyl]decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylic acid1-Naphthalenecarboxylic acid, 5-[(3E)-4-carboxy-3-methyl-3-buten-1-yl]decahydro-1,4a-dimethyl-6-methylene-, (1S,4aR,5S,8aR)-
물성
구조 계산 물성
- XLogP
- 4.8
- 극성 표면적
- 74.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 576
물리화학적 성질
- LogP
- 5.618 · 5.618 (est)
화학 및 산업
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