Sodwanone H
基本情報
- CAS
172854-78-3- 標準SMILES
CC1=C(CC[C@@H]2[C@H](C)CC[C@@H]3OC(C)(C)C(=O)CC[C@]32C)[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC1=O- InChIKey
LKIOGCBOOOKUTG-CCBATZBESA-N- 分子式
- C30H48O4
- 平均分子量
- 472.7 g/mol
- 単同位体質量
- 472.35526001
概要
isolated from the Red Sea sponge Siphonochalina siphonella; structure in first source
名称と識別子
- 優先名称
- Sodwanone H
- IUPAC
- (5aS,6R,7R,9aS)-6-[2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one
名称と別名
Sodwanone H172854-78-3(5aS,6R,7R,9aS)-6-[2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one(5aS,6R,7R,9aS)-6-(2-((4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)ethyl)-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo(b)oxepin-3-oneRefChem:184162CHEMBL451996SCHEMBL8811326DTXSID50938223(5aS,6R,7R,9aS)-6-{2-[(4aR,6R,8aS)-6-Hydroxy-2,5,5,8a-tetramethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-2,2,5a,7-tetramethyloctahydro-1-benzoxepin-3(2H)-one6-[2-(6-Hydroxy-2,5,5,8a-tetramethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyloctahydro-1-benzoxepin-3(2H)-one
データベース識別子
- CAS
172854-78-3- PubChem CID
- 177254
- DTXSID
DTXSID50938223- ChEMBL
CHEMBL451996- Nikkaji
- J704.033D
物性
構造計算による物性
- XLogP
- 5.5
- 極性表面積
- 63.6 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 3
- 重原子数
- 34
- 形式電荷
- 0
- 複雑度
- 882
関連反応
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