uspto-grants-2014_10 · 10.6084/m9.figshare.5104873.v1 · US08871269B2
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HCID12004215
Oxytocin acetate
acetic acid;(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
C45H70N12O14S21,067.2 g/molCAS 6233-83-6
IDENTITY
结构与身份
- 标准SMILES
- CC(=O)O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
- InChIKey
- DSZOEVVLZMNAEH-BXUJZNQYSA-N
- 分子式
- C45H70N12O14S2
- 平均分子量
- 1,067.2 g/mol
- 单同位素质量
- 1,066.4575873
COMPUTED
结构计算性质
- 极性表面积
- 487 Ų
- 氢键供体
- 13
- 氢键受体
- 17
- 可旋转键
- 17
- 重原子
- 73
- 形式电荷
- 0
- 复杂度
- 1,900
GHS
GHS分类
GHS Classification
Danger
H301 (34%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (66%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (34%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H331 (34%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H334 (34%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]；H413 (66%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P203, P233, P260, P261, P264, P270, P271, P272, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P316, P318, P321, P330, P333+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 53 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
HAZARDS
危害信息
Hazard Classes and Categories
Acute Tox. 3 (34%)；Acute Tox. 4 (66%)；Skin Sens. 1 (34%)；Acute Tox. 3 (34%)；Resp. Sens. 1 (34%)；Repr. 1B (100%)；Aquatic Chronic 4 (66%)
ALIASES
名称与别名
Oxytocin acetate6233-83-6UNII-4NR672T8NLDTXSID1046552EINECS 228-347-54NR672T8NLDTXCID9026552Oxytocin MonoacetateOxytocin identificationRefChem:55803OXYTOCIN, ACETATE (1:1)OXYTOCIN IDENTIFICATION (USP-RS)acetic acid;(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamideC45H70N12O14S26233-83-6 (acetate)Hyphot ocinOxytocin, acetate (1:1); Oxytocin, acetate (7CI); Oxytocin, monoacetate (salt) (8CI,9CI); 1,2-Dithia-5,8,11,14,17-pentaazacycloeicosane, cyclic peptide deriv.; Oxytocin acetate (salt)Orasthin; OssitocinaNCGC00166145-02SCHEMBL2126148
REACTIONS
