Heleurine
기본 정보
- CAS
488-00-6- 표준 SMILES
CO[C@H](C)[C@](O)(C(=O)OCC1=CCN2CCC[C@@H]12)C(C)C- InChIKey
AORFDVNAPHMKAU-INWMFGNUSA-N- 분자식
- C16H27NO4
- 평균 분자량
- 297.39 g/mol
- 단동위원소 질량
- 297.19400834
개요
heleurine has been reported in Heliotropium bacciferum and Heliotropium europaeum with data available.
이름 및 식별자
- 우선 이름
- Heleurine
- IUPAC
- [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
- 영어명
- (2R)-2-Hydroxy-2-[(R)-1-methoxyethyl]-3-methylbutanoic acid [(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester
- 분자식
- C16H27NO4
- 분자량
- 297.39
이름 및 동의어
HELEURINE488-00-6O(sup 3)-MethylsupinidineUNII-08X0R3476GO3-METHYLSUPININENSC 89940(-)-HELEURINE08X0R3476GBRN 0031540HELEURINE, (-)-4-21-00-00327 (Beilstein Handbook Reference)NSC-89940
이름 더 보기
(2R)-2-Hydroxy-2-[(R)-1-methoxyethyl]-3-methylbutanoic acid [(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl esterButanoic acid, 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-, [(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester, (2S)- (9CI)
(-)-HELIOTRIC ACID ESTER WITH SUPINIDINE[(8S)-5,6,7,8-Tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoateButanoic acid, 2-hydroxy-2-(1-methoxyethyl)-3-methyl-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (7aS-(7(2R*(S*)),7aR*))-((8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2R)-2-hydroxy-2-((1R)-1-methoxyethyl)-3-methylbutanoate((8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-((1R)-1-methoxyethyl)-3-methylbutanoate[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoateRefChem:145458(2S,3R)-((S)-2,3,5,7a-Tetrahydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-isopropyl-3-methoxybutanoate
데이터베이스 식별자
- CAS
488-00-6- PubChem CID
- 12310403
- UNII
- 08X0R3476G
물성
구조 계산 물성
- XLogP
- 1.1
- 극성 표면적
- 59 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 421
물리화학적 성질
- 끓는 점
- 408.8 · 408.8±45.0 °C(Predicted)
- 밀도
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.12 · 12.12±0.29(Predicted)
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