基本情報
- CAS
136752-88-0- 標準SMILES
CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(C)O)c(C)c4C(C)O)C(C)=C3CCC(=O)O- InChIKey
KFKRXESVMDBTNQ-UHFFFAOYSA-N- 分子式
- C34H38N4O6
- 平均分子量
- 598.7 g/mol
- 単同位体質量
- 598.27913494
概要
Hematoporphyrin is a dicarboxylic acid that is protoporphyrin in which the vinyl groups at positions 7 and 12 are replaced by 1-hydroxyethyl groups. It has a role as a photosensitizing agent. It is a member of protoporphyrins and a dicarboxylic acid. It is functionally related to a protoporphyrin.
名称と識別子
- 優先名称
- Hematoporphyrin
- IUPAC
- 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
名称と別名
HEMATOPORPHYRINHaematoporphyrinHematoporphyrin IX14459-29-1PhotodynHematoporphyrin IHemoporfinNSC 59265NSC-5926521H,23H-Porphine-2,18-dipropanoic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-HPNSC59265
名称をさらに表示
NSC 267084NSC-2670847,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acidHBT6M5H3793-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acidHematoporphyrin_I2,18-Porphinedipropionic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-MFCD00005077
データベース識別子
- CAS
136752-88-0、14459-29-1- PubChem CID
- 11103
- DTXSID
DTXSID00864508- ChEMBL
CHEMBL317840- ChEBI
CHEBI:36162- UNII
- HBT6M5H379
- Nikkaji
- J1.925.508E、J55.181C
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 172 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 8
- 回転可能結合数
- 8
- 重原子数
- 44
- 形式電荷
- 0
- 複雑度
- 1,020
実験および物理化学的性質
Collision Cross Section
248.4 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
249.45 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
関連反応
3 件
化合物ノート
読み込み中…