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기본 정보
- CAS
179733-11-0- 표준 SMILES
CCC(C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O[C@H]1C- InChIKey
WEBZVDAMOOBHRC-DRVIOHKISA-N- 분자식
- C46H67N7O11
- 평균 분자량
- 894.1 g/mol
- 단동위원소 질량
- 893.48985598
이름 및 식별자
- 우선 이름
- Kahalalide A
- IUPAC
- N-[(2R)-1-[[(3S,6R,9S,12R,15R,18R,19S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide
- 영어명
- L-Serine, N-[(2S)-2-methyl-1-oxobutyl]-D-phenylalanyl-L-threonyl-D-leucyl-D-phenylalanyl-D-leucyl-L-threonyl-, (7→2)-lactone
- 분자식
- C46H67N7O11
- 분자량
- 894.08
이름 및 동의어
Kahalalide A179733-11-0RefChem:150824(2S)-N-((2R)-1-(((3S,6S,9R,12R,15R,18S,19R)-12-benzyl-6-((1R)-1-hydroxyethyl)-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl)amino)-1-oxo-3-phenylpropan-2-yl)-2-methylbutanamideN-((2R)-1-(((3S,6S,9R,12R,15R,18R,19S)-12-benzyl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl)amino)-1-oxo-3-phenylpropan-2-yl)-2-methylbutanamideN-[(2R)-1-[[(3S,6R,9S,12R,15R,18R,19S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamideCHEBI:222924L-Serine, N-(N-(N-(N-(N-(N-(N-(2-methyl-1-oxobutyl)-D-phenylalanyl)-L-threonyl)-D-leucyl)-D-phenylalanyl)-D-leucyl)-L-threonyl)-, rho-lactoneN-[(1R)-1-benzyl-2-[[(3S,6R,9S,12R,15R,18R,19S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-9,15-diisobutyl-19-methyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-oxo-ethyl]-2-methyl-butanamide
물성
구조 계산 물성보충 중
- XLogP
- 4.8
- 극성 표면적
- 270 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 64
- 형식 전하
- 0
- 복잡도
- 1,580
물리화학적 성질
- 끓는 점
- 1268.8 · 1268.8±65.0 °C(Predicted)
- 밀도
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.62 · 12.62±0.70(Predicted)
화학 및 산업
공급사2 곳
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
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