Ilicicolin C
기본 정보
- CAS
22562-67-0- 표준 SMILES
C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C- InChIKey
IJEHYEVNWOYGMS-WGUBEYSISA-N- 분자식
- C23H31ClO4
- 평균 분자량
- 406.9 g/mol
- 단동위원소 질량
- 406.1910872
개요
Ilicicolin C has been reported in Neonectria ditissima, Streptomyces, and Acremonium with data available.
이름 및 식별자
- 우선 이름
- Ilicicolin C
- IUPAC
- 5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde
- 영어명
- (+)-3-Chloro-4,6-dihydroxy-2-methyl-5-[(2E)-3-methyl-5-[(1S)-1,2β,6β-trimethyl-3-oxocyclohexane-1α-yl]-2-pentenyl]benzaldehyde
- 분자식
- C23H31ClO4
- 분자량
- 406.94
이름 및 동의어
Ilicicolin C22562-67-0LL-Z 1272deltaIlicicolin C, (+)-6AQ318S49NAntibiotic LL-Z 1272deltaUNII-6AQ318S49N5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde(+)-3-Chloro-4,6-dihydroxy-2-methyl-5-[(2E)-3-methyl-5-[(1S)-1,2beta,6beta-trimethyl-3-oxocyclohexane-1alpha-yl]-2-pentenyl]benzaldehyde3-Chloro-4,6-dihydroxy-2-methyl-5-((2E)-3-methyl-5-((1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl)-2-pentenyl)benzaldehydeBenzaldehyde, 3-chloro-4,6-dihydroxy-2-methyl-5-((2E)-3-methyl-5-((1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl)-2-pentenyl)-CHEMBL560024
이름 더 보기
LL-Z-1272δAntibiotic LL-Z-1272δIlicicolin C >=95% (LC/MS-UV)3-Chloro-4,6-dihydroxy-2-methyl-5-[(E)-3-methyl-5-[(1S)-1,2β,6β-trimethyl-3-oxocyclohexyl]-2-pentenyl]benzaldehydeBenzaldehyde, 3-chloro-4,6-dihydroxy-2-methyl-5-[(2E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]-2-pentenyl]-(+)-3-Chloro-4,6-dihydroxy-2-methyl-5-[(2E)-3-methyl-5-[(1S)-1,2β,6β-trimethyl-3-oxocyclohexan-1α-yl]-2-pentenyl]benzaldehyde(+)-3-Chloro-4,6-dihydroxy-2-methyl-5-[(2E)-3-methyl-5-[(1S)-1,2β,6β-trimethyl-3-oxocyclohexane-1α-yl]-2-pentenyl]benzaldehyde
MEGxm0_000259orb1991480LL-Z 1272.DELTA.SCHEMBL22848070SCHEMBL29375838BDBM50575128AKOS040735287ANTIBIOTIC LL-Z 1272.DELTA.
데이터베이스 식별자
- CAS
22562-67-0- PubChem CID
- 24094116
- ChEMBL
CHEMBL560024- UNII
- 6AQ318S49N
- Nikkaji
- J16.213B
물성
구조 계산 물성
- XLogP
- 6.4
- 극성 표면적
- 74.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 603
물리화학적 성질
- 끓는 점
- 544.8 · 544.8±29.0 °C(Predicted)
- 밀도
- 1.143 · 1.143±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C
- 용해도
- 1 mg/mL · DMSO: 1mg/mL
- 산도 계수 (pKa)
- 6.31 · 6.31±0.50(Predicted)
- 물리적 상태
- solid
- 주요 응용
- 대사체학비타민, 기능성 식품 및 천연 제품
- InChI
- 1S/C23H31ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,12,14,16,27-28H,7-11H2,1-5H3/b13-6+/t14-,16+,23+/m1/s1
- InChIKey
- IJEHYEVNWOYGMS-WGUBEYSISA-N
- SMILES
- C/C(CC[C@]1(C)[C@@H](C)C(CC[C@H]1C)=O)=C\CC2=C(O)C(C=O)=C(C)C(Cl)=C2O
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- 스토리지 클래스
- 11 - Combustible Solids
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