기본 정보
- CAS
174158-66-8- 표준 SMILES
CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1- InChIKey
GXZZLWVQYXFTJE-LUVUIASKSA-N- 분자식
- C37H66O7
- 평균 분자량
- 622.9 g/mol
- 단동위원소 질량
- 622.48085444
개요
isolated from the bark of Annona squamosa; structure in first source
이름 및 식별자
- 우선 이름
- (5S)-3-((2R,11R)-2,11-Dihydroxy-11-((2R,2'R,5R,5'R)-octahydro-5'-((1S)-1-hydroxytridecyl)(2,2'-bifuran)-5-yl)undecyl)-5-methyl-2(5H)-furanone
- IUPAC
- (2S)-4-[(2R,11R)-2,11-dihydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
이름 및 동의어
Squamotacin(2S)-4-((2R,11R)-2,11-dihydroxy-11-((2R,5R)-5-((2R,5R)-5-((1S)-1-hydroxytridecyl)oxolan-2-yl)oxolan-2-yl)undecyl)-2-methyl-2H-furan-5-one(2S)-4-[(2R,11R)-2,11-dihydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-oneRefChem:906208(5S)-3-((2R,11R)-2,11-Dihydroxy-11-((2R,2'R,5R,5'R)-octahydro-5'-((1S)-1-hydroxytridecyl)(2,2'-bifuran)-5-yl)undecyl)-5-methyl-2(5H)-furanone174158-66-82(5H)-Furanone, 3-[(2R,11R)-2,11-dihydroxy-11-[(2R,2'R,5R,5'R)-octahydro-5'-[(1S)-1-hydroxytridecyl][2,2'-bifuran]-5-yl]undecyl]-5-methyl-, (5S)-CHEMBL64008
데이터베이스 식별자
- CAS
174158-66-8- PubChem CID
- 9960733
- ChEMBL
CHEMBL64008- Nikkaji
- J866.362I
물성
구조 계산 물성
- XLogP
- 9.7
- 극성 표면적
- 105 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 25
- 무거운 원자 수
- 44
- 형식 전하
- 0
- 복잡도
- 801
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