基本信息
- CAS
1100821-18-8- 标准SMILES
C[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(N)=O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2- InChIKey
KUDPXYYGDAJFNU-OFBLZTNGSA-N- 分子式
- C24H28N2O6
- 平均分子量
- 440.5 g/mol
- 单同位素质量
- 440.19473662
概述
Platensimycin B1 is a polycyclic cage that is the benzamide derivative of platensimycin. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a member of benzamides, a member of resorcinols, a polycyclic cage, a cyclic ether and a cyclic ketone. It is functionally related to a platensimycin.
名称与标识
- 首选名称
- Platensimycin B1
- IUPAC
- 3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzamide
名称与别名
Platensimycin B1CHEBI:68238DTXSID0011000131100821-18-8Q27136729(1S,3S,4S,5aS,9S,9aR)-N-[3-(Aminocarbonyl)-2,6-dihydroxyphenyl]-1,4,5,8,9,9a-hexahydro-3,9-dimethyl-8-oxo-3H-1,4:3,5a-dimethano-2-benzoxepin-9-propanamide3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzamide3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzamide
数据库标识
- CAS
1100821-18-8- PubChem CID
- 25111663
- DTXSID
DTXSID001100013- ChEMBL
CHEMBL1773117- ChEBI
CHEBI:68238- Nikkaji
- J2.658.348I
性质
结构计算性质
- XLogP
- 1.7
- 极性表面积
- 139 Ų
- 氢键供体
- 4
- 氢键受体
- 6
- 可旋转键
- 5
- 重原子
- 32
- 形式电荷
- 0
- 复杂度
- 890
相关反应
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