Name: Mipsagargin
Rating: 5 (10 reviews)

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HIT ID:HIT212659401
Cas No:1245732-48-2
常用名:Mipsagargin
别名:G-202
IUPAC:(2S)-2-[(4S)-4-[(4S)-4-[(4S)-4-[(2S)-3-[(12-{[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-7-(octanoyloxy)-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-4-yl]oxy}-12-oxododecyl)carbamoyl]-2-aminopropanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid
IUPAC:(2S)-2-[(4S)-4-[(4S)-4-[(4S)-4-[(2S)-3-[(12-{[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-7-(octanoyloxy)-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-4-yl]oxy}-12-oxododecyl)carbamoyl]-2-aminopropanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid
InChI key:UPYNTAIBQVNPIH-ODMLWHIESA-N

分子式:C66H100N6O27
分子量:1409.541
氢键供体数 (HBD):13
氢键受体数 (HBA):23
LogP:-1.0576214
SMILES:CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCCCCCCCCCCNC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O |t:20|
SMILES:CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCCCCCCCCCCNC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O |t:20|

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