3-[(3S,12R,15S,16R,19S,25S,28R,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-16-[(2S,4S,5R)-2,4,5-trihydroxy-7-methyloctyl]-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-12-yl]propanamide
기본 정보
- 표준 SMILES
C/C=C1/N=C(O)[C@H](CO)N=C(O)[C@@H]([C@@H](C)CC)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CN=C(O)[C@@H](CCC(=N)O)N=C(O)[C@@H](O)[C@@H](C[C@H](O)C[C@H](O)[C@H](O)CC(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccccc2)N=C(O)[C@@H]([C@@H](C)O)N=C1O- InChIKey
OCPKVHKLLYWOOG-NEXNSEHHSA-N- 분자식
- C61H94N12O18
- 평균 분자량
- 1,283.5 g/mol
- 단동위원소 질량
- 1,282.68090417
개요
cyclo[Abu(2,3-dehydro)-D-aThr-hPhe-Pro-Unk-D-Gln-Gly-Pro-Pro-D-aIle-Ser] has been reported in Lyngbya with data available.
이름 및 식별자
- 우선 이름
- 3-[(3S,12R,15S,16R,19S,25S,28R,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-16-[(2S,4S,5R)-2,4,5-trihydroxy-7-methyloctyl]-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-12-yl]propanamide
- IUPAC
- 3-[(3S,12R,15S,16R,19S,25S,28R,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-16-[(2S,4S,5R)-2,4,5-trihydroxy-7-methyloctyl]-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-12-yl]propanamide
물성
구조 계산 물성
- XLogP
- -0.7
- 극성 표면적
- 458 Ų
- 수소 결합 공여자 수
- 15
- 수소 결합 수용자 수
- 18
- 회전 가능 결합 수
- 17
- 무거운 원자 수
- 91
- 형식 전하
- 0
- 복잡도
- 2,600
관련 반응
0건
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