基本情報
- CAS
4891-15-0- 標準SMILES
C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O- InChIKey
ADFOJJHRTBFFOF-RBRWEJTLSA-N- 分子式
- C23H32Cl2NO6P
- 平均分子量
- 520.4 g/mol
- 単同位体質量
- 519.13442973
概要
Estramustine phosphate is a steroid phosphate which is the 17-O-phospho derivative of estramustine. It is a carbamate ester, an organochlorine compound and a steroid phosphate. It is functionally related to an estramustine. It is a conjugate acid of an estramustine phosphate(2-).
名称と識別子
- 優先名称
- Estramustine Phosphate
- IUPAC
- [(8R,9S,13S,14S,17S)-13-methyl-17-phosphonooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
- 現地名
- エストラ-1,3,5(10)-トリエン-3,17β-ジオール3-[ビス(2-クロロエチル)カルバマート]17-ホスファート
- 英語名
- estra-1,3,5(10)-triene-3,17beta-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate)
- 分子式
- C23H32Cl2NO6P
- 分子量
- 520.383041
名称と別名
名称をさらに表示
データベース識別子
- CAS
4891-15-0- PubChem CID
- 259329
- DTXSID
DTXSID7048667- ChEMBL
CHEMBL1756- ChEBI
CHEBI:68643- UNII
- MUZ9585Y7B
- EC Number
- 225-512-3
- Nikkaji
- J12.770A
物性
構造計算による物性
- XLogP
- 2.9
- 極性表面積
- 96.3 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 6
- 回転可能結合数
- 8
- 重原子数
- 33
- 形式電荷
- 0
- 複雑度
- 746
物理化学的性質
- 融点
- 155 °C · 155 °C
- 沸点
- 661.2 · 661.2±65.0 °C(Predicted)
- 比重(密度)
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 1.88 · 1.88±0.10(Predicted)
安全と法規制
GHS分類
GHS Classification
Danger
H351 (96.7%): Suspected of causing cancer [Warning Carcinogenicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 30 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
安全データ
- 危険有害性情報
- コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H351
化学と産業
薬理情報
MeSH Pharmacological Classification
A class of drugs that differs from other alkylating agents used clinically in that they are monofunctional and thus unable to cross-link cellular macromolecules. Among their common properties are a requirement for metabolic activation to intermediates with antitumor efficacy and the presence in their chemical structures of N-methyl groups, that after metabolism, can covalently modify cellular DNA. The precise mechanisms by which each of these drugs acts to kill tumor cells are not completely understood. (From AMA, Drug Evaluations Annual, 1994, p2026)
Antineoplastic agents that are used to treat hormone-sensitive tumors. Hormone-sensitive tumors may be hormone-dependent, hormone-responsive, or both. A hormone-dependent tumor regresses on removal of the hormonal stimulus, by surgery or pharmacological block. Hormone-responsive tumors may regress when pharmacologic amounts of hormones are administered regardless of whether previous signs of hormone sensitivity were observed. The major hormone-responsive cancers include carcinomas of the breast, prostate, and endometrium; lymphomas; and certain leukemias. (From AMA Drug Evaluations Annual 1994, p2079)
上流・下流製品情報
上流原料
サプライヤー10 社
補足説明
定義ChEBI: A steroid phosphate which is the 17-O-phospho derivative of estramustine.
関連反応
化合物ノート
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