基本情報
- CAS
10233-81-5- 標準SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(O)c2ccc(cc2)O[C@H]1C(C)C)N(C)C- InChIKey
STKZKAJIJHJDCQ-CVCFRWPJSA-N- 分子式
- C31H44N4O5
- 平均分子量
- 552.7 g/mol
- 単同位体質量
- 552.33117052
概要
Pandamine is a cyclic peptide.
名称と識別子
- 優先名称
- Pandamine
- IUPAC
- (2S,3S)-N-[(3S,4S,7S)-7-benzyl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide
- 現地名
- 2-(ジメチルアミノ)-N-[11-ヒドロキシ-3-イソプロピル-5,8-ジオキソ-7-ベンジル-2-オキサ-6,9-ジアザビシクロ[10.2.2]ヘキサデカ-12,14(1),15-トリエン-4-イル]-3-メチルペンタンアミド
- 英語名
- 2-(Dimethylamino)-N-[11-hydroxy-3-isopropyl-5,8-dioxo-7-benzyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-12,14(1),15-trien-4-yl]-3-methylpentanamide
- 分子式
- C31H44N4O5
- 分子量
- 552.71
名称と別名
Pandamine10233-81-5DTXSID70331878(2S,3S)-N-[(6S,9S,10S)-6-benzyl-2-hydroxy-10-isopropyl-5,8-dioxo-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-9-yl]-2-(dimethylamino)-3-methyl-pentanamide(2S,3S)-N-((3S,4S,7S,11R)-7-Benzyl-5,8,11-trihydroxy-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),5,8,12,15-pentaen-4-yl)-2-(dimethylamino)-3-methylpentanimidate(2S,3S)-N-((6S,9S,10S)-6-benzyl-2-hydroxy-10-isopropyl-5,8-dioxo-11-oxa-4,7-diazabicyclo(10.2.2)hexadeca-1(14),12,15-trien-9-yl)-2-(dimethylamino)-3-methyl-pentanamide(2S,3S)-N-[(3S,4S,7S,11R)-7-Benzyl-5,8,11-trihydroxy-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]-2-(dimethylamino)-3-methylpentanimidateRefChem:169847DTXCID70282972C10012(2S,3S)-N-[(3S,4S,7S)-7-benzyl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide2-(Dimethylamino)-N-[11-hydroxy-3-isopropyl-5,8-dioxo-7-benzyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-12,14(1),15-trien-4-yl]-3-methylpentanamide
物性
構造計算による物性
- XLogP
- 4
- 極性表面積
- 120 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 6
- 回転可能結合数
- 8
- 重原子数
- 40
- 形式電荷
- 0
- 複雑度
- 823
物理化学的性質
- 融点
- 256 °C · 256°C
- 沸点
- 815.642 · 815.642±65.00 °C(Press: 760.00 Torr)(predicted)
- 比重(密度)
- 1.185 · 1.185±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 酸解離定数(Pka)
- 13.258 · 13.258±0.70(predicted)
化学と産業
応用分野
説明An alkaloid of the peptide class, this base if found in Panda oleosa Pierre. It is best crystallized from AcOEt when it yields clusters of colourless crystals. It has [α]D - 103° (c 0.5, CHCI3) and gives a laevorotatory hydrochloride, m.p. 235°C (dec.); [α]D - 77° (c 1.0, MeOH). The presence of a hydroxyl group is shown by the formation of the O-acetate, m.p. 30S-7°C; [α]D - 98° (c 0.5, pyridine), giving a hydrochloride, m.p. 280°C (dec.); [α]D - 89° (c 1.0, MeOH). Three of the nitrogen atoms are present as amide groups, the fourth being a dimethylamino group.
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