基本情報
- CAS
72939-69-6- 標準SMILES
C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)O)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C- InChIKey
GQVAZHASYFESNP-KGFWSFAHSA-N- 分子式
- C34H34N4O5
- 平均分子量
- 578.7 g/mol
- 単同位体質量
- 578.2529202
概要
13(2)-carboxypyropheophorbide a is a pheophorbide. It is a conjugate acid of a 13(2)-carboxypyropheophorbide a(2-).
名称と識別子
- 優先名称
- 3-Phorbinepropanoic acid, 21-carboxy-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, (3S,4S,21R)-
- IUPAC
- (3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylic acid
名称と別名
72939-69-613(2)-carboxypyropheophorbide a3-Phorbinepropanoic acid, 21-carboxy-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, (3S,4S,21R)-(3S,4S,21R)-3-(2-carboxyethyl)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbine-21-carboxylic acidC-13(2)-carboxypyropheophorbide aC-13(2)-Carboxylpyropheophorbide aEINECS 277-114-4CHEBI:48399DTXSID50888330C-132-Carboxylpyropheophorbide aGQVAZHASYFESNP-KGFWSFAHSA-NHSGTVFFMFUJNOZ-XGIKDZPFSA-N
名称をさらに表示
(3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylic acidC18063Q27121184(3S,4S,21R)-21-Carboxy-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid(3S,4S,21R)-3-(2-Carboxyethyl)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxophorbine-21-carboxylic acid(3S-(3alpha,4beta,21beta))-21-Carboxy-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbine-3-propionic acid
データベース識別子
- CAS
物性
構造計算による物性
- XLogP
- 2.4
- 極性表面積
- 144 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 9
- 回転可能結合数
- 6
- 重原子数
- 43
- 形式電荷
- 0
- 複雑度
- 1,800
化学と産業
用途と製造
General Manufacturing Information3-Phorbinepropanoic acid, 21-carboxy-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, (3S,4S,21R)-: INACTIVE
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