기본 정보
- CAS
23668-11-3- 표준 SMILES
CC(=O)c1cccc(N[C@H]2[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@](C)(O)[C@]2(O)CC(=O)Oc2c(C)cccc2O)c1- InChIKey
JOCBSFBITWFOBF-AEMQURTFSA-N- 분자식
- C28H38N4O8
- 평균 분자량
- 558.6 g/mol
- 단동위원소 질량
- 558.26896418
이름 및 식별자
- 우선 이름
- (2-hydroxy-6-methyl-phenyl) 2-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methyl-cyclopentyl]acetate
- IUPAC
- (2-hydroxy-6-methylphenyl) 2-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methylcyclopentyl]acetate
- 현지명
- 팩타마이신
- 영어명
- Pactamycin
- 분자식
- C28H38N4O8
- 분자량
- 558.62
이름 및 동의어
(2-hydroxy-6-methyl-phenyl) 2-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methyl-cyclopentyl]acetateCyclopentaneacetic acid, 5-[(3-acetylphenyl)amino]-4-amino-3-[[(dimethylamino)carbonyl]amino]-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methyl-, 2-hydroxy-6-methylphenyl ester, (1S,2R,3R,4S,5S)-팩타마이신U-15800NSC52947A 80856F30PactamycinPNU-00158002-Hydroxy-6-methylbenzoic acid [[(1S)-5α-(3-acetylphenylamino)-4β-amino-3β-(3,3-dimethylureido)-1β,2α-dihydroxy-3-[(S)-1-hydroxyethyl]-2-methylcyclopentan-1α-yl]methyl] ester2-Hydroxy-6-methylbenzoic acid [(1S)-5α-[(3-acetylphenyl)amino]-4β-amino-3β-[[(dimethylamino)carbonyl]amino]-1β,2α-dihydroxy-3-[(S)-1-hydroxyethyl]-2-methylcyclopentyl]methyl ester2-Hydroxy-6-methylbenzoic acid [(1S,2R,3R,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[[(dimethylamino)carbonyl]amino]-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methylcyclopentyl]methyl esterBenzoic acid, 2-hydroxy-6-methyl-, [(1S,2R,3R,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[[(dimethylamino)carbonyl]amino]-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methylcyclopentyl]methyl ester
물성
구조 계산 물성
- XLogP
- 0.8
- 극성 표면적
- 195 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 40
- 형식 전하
- 0
- 복잡도
- 951
물리화학적 성질
- 끓는 점
- 626.7 °C · 626.7°C (rough estimate)
- 밀도
- 1.2608 · 1.2608 (rough estimate)
- 굴절률
- 1.55 · 1.5500 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 12 mg/mL · DMSO: ≥12mg/mL
- 산도 계수 (pKa)
- 8.1 · 8.10±0.35(Predicted)
- 색상
- 흰색에서 황갈색까지
- InChIKey
- WVIUOSJLUCTGFK-JUJPXXQGSA-N
- SMILES
- C(OC[C@@]1(O)[C@@H](NC2=CC=CC(C(C)=O)=C2)[C@H](N)[C@@](NC(N(C)C)=O)([C@@H](O)C)[C@]1(O)C)(=O)C1=C(C)C=CC=C1O
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- ridadr
- UN 2811 6.1 / PGII
- 독성
- LD50 in mice (mg/kg): 10.7 orally; 15.6 i.v.; in rats (mg/kg): 1.4 i.v. (Bhuyan)
- risk_code
- 28-36/37/38
- hazard_code
- T+
- safety_code
- 26-28-36/37-45
화학 및 산업
공급사14 곳
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