기본 정보
- 표준 SMILES
C=C1C(O)=N[C@H](C)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](C(=O)O)CC(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(O)=N[C@@H](C(=O)O)CCC(=O)N1C- InChIKey
AHXOFCOHTAKFKX-KAXOOBBASA-N- 분자식
- C47H68N10O14
- 평균 분자량
- 997.1 g/mol
- 단동위원소 질량
- 996.49164686
개요
[D-Asp3]MC-ER is a peptide.
이름 및 식별자
- 우선 이름
- [D-Asp3]MC-ER
- IUPAC
- (5R,8S,11R,15S,18S,19S,22R)-8-(2-carboxyethyl)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
이름 및 동의어
[D-Asp3]MC-ER(D-Asp3)MC-ER(5R,8S,11R,15S,18S,19S,22R)-8-(2-carboxyethyl)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid(5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-8-(2-carboxyethyl)-3,6,9,13,16,20-hexahydroxy-18-((3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate(5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-8-(2-carboxyethyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate(5R,8S,11R,15S,18S,19S,22R)-8-(2-carboxyethyl)-15-(3-(diaminomethylideneamino)propyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acidRefChem:69904(5R,8S,11R,15S,18S,19S,22R)-8-(2-carboxyethyl)-15-(3-guanidinopropyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 380 Ų
- 수소 결합 공여자 수
- 11
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 71
- 형식 전하
- 0
- 복잡도
- 2,030
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