기본 정보
- CAS
1041070-16-9- 표준 SMILES
C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)OC- InChIKey
NLLYXLDQSXMKSE-ABXAZKELSA-N- 분자식
- C31H48O4
- 평균 분자량
- 484.7 g/mol
개요
Kadsuric acid 3-methylester has been reported in Dicranopteris ampla and Pteris haenkeana with data available.
이름 및 식별자
- 우선 이름
- Kadsuric acid 3-methylester
- IUPAC
- (Z,6R)-6-[(3R,3aR,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
- 현지명
- 카수르산3-메틸에스테르
- 영어명
- Kadsuric acid 3-methylester
- 분자식
- C31H48O4
- 분자량
- 484.71042
이름 및 동의어
Kadsuric acid 3-methylester1041070-16-9Kadsuric acid 3-Me ester(Z,6R)-6-[(3R,3aR,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acidkadsuric acid 3-methyl esterorb1984186TN4366AKOS040761935FS-7588CS-0148672카수르산3-메틸에스테르(3R,3aR,6S,7S,9aS,9bS)-3-[(1R,4Z)-5-carboxy-1-methylhex-4-en-1-yl]-2,3,3a,4,6,7,8,9,9a,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-1H-benz[e]indene-6-propanoic acid methyl ester
이름 더 보기
(3R,3aR,6S,7S,9aS,9bS)-3-[(1R,4Z)-5-Carboxy-1-methyl-4-hexen-1-yl]-2,3,3a,4,6,7,8,9,9a,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-1H-benz[e]indene-6-propanoic acid 6-methyl ester1H-Benz[e]indene-6-propanoic acid, 3-[(1R,4Z)-5-carboxy-1-methyl-4-hexen-1-yl]-2,3,3a,4,6,7,8,9,9a,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-, 6-methyl ester, (3R,3aR,6S,7S,9aS,9bS)-
물성
구조 계산 물성
- XLogP
- 8.3
- 극성 표면적
- 63.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 913
물리화학적 성질
- 끓는 점
- 572.6 · 572.6±23.0 °C(Predicted)
- 밀도
- 1.05 · 1.05±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 5 · 5.00±0.36(Predicted)
화학 및 산업
공급사15 곳
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