Peregrinol
기본 정보
- 표준 SMILES
C/C(=C\CO)CC[C@@]1(O)[C@H](C)CC[C@H]2C(C)(C)CCC[C@@]21C- InChIKey
XFADQGUJWIMYJI-UEHSRLBXSA-N- 분자식
- C20H36O2
- 평균 분자량
- 308.5 g/mol
- 단동위원소 질량
- 308.27153039
개요
Peregrinol is a labdane diterpenoid that is labdane which has been hydroxylated at position 5 of the decalin ring and in which the 3-methylpentyl substituent (also at position 5 of the decalin ring) has been dehydrogenated to introduce a trans double bond at the 3-4 position and hydroxylated at position 5. It has a role as a plant metabolite. It is a primary allylic alcohol, a tertiary alcohol, a labdane diterpenoid and a carbobicyclic compound. It derives from a hydride of a labdane.
이름 및 식별자
- 우선 이름
- Peregrinol
- IUPAC
- (1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
이름 및 동의어
PeregrinolCHEBI:145550(1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol17140-23-7(1R,2R,4aS,8aS)-1-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-1-ol(1R,2R,4aS,8aS)-1-((3E)-5-hydroxy-3-methylpent-3-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-1-ol(1R,2R,4aS,8aS)-1-((E)-5-hydroxy-3-methylpent-3-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-olRefChem:171613SCHEMBL29799140
데이터베이스 식별자
- ChEBI
CHEBI:145550- Nikkaji
- J129.910G
물성
구조 계산 물성
- XLogP
- 5.3
- 극성 표면적
- 40.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 425
관련 반응
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