(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-((4-chlorobenzyl)glycyl)-9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-2-one (HCID 68267104)

基本情報

標準SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)CNCc2ccc(Cl)cc2)CC1=O
InChIKey: OASDKJZPBNUCGD-BMIXESKESA-N
分子式: C38H54ClNO3
平均分子量: 608.3 g/mol
単同位体質量: 607.3792223

名称と識別子

優先名称: (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-((4-chlorobenzyl)glycyl)-9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-2-one
IUPAC: (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methylamino]acetyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one

名称と別名

(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-((4-chlorobenzyl)glycyl)-9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-2-one1326312-09-7SCHEMBL12447746OASDKJZPBNUCGD-BMIXESKESA-N(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-{[(4-chlorophenyl)methyl]amino}acetyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(propan-2-yl)-2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,7aH,8H,9H,10H,11H,11aH,11bH,12H,13H,13aH-cyclopenta[a]chrysen-2-one(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-(4-chlorobenzylamino)acetyl)-9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3a,4,5,5a,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydro-3H-cyclopenta[a]chrysen-2(5bH)-one

データベース識別子

PubChem CID: 68267104

物性

構造計算による物性

XLogP: 8.1
極性表面積: 66.4 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 6
重原子数: 43
形式電荷: 0
複雑度: 1,170

化合物ノート

読み込み中…