Cephalomannine

HCID 6436208

ノート反応

データを補完しています。通常は 1 分以内に完了します

部分構造検索類似構造を探す

基本情報

CAS: 71610-00-9
標準SMILES: C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIKey: DBXFAPJCZABTDR-WBYYIXQISA-N
分子式: C45H53NO14
平均分子量: 831.9 g/mol

概要

Taxol B has been reported in Taxus sumatrana, Taxus cuspidata, and other organisms with data available.

名称と識別子

優先名称: Cephalomannine
IUPAC: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

名称と別名

Cephalomannine71610-00-9Taxol BN799XED1KLNSC-318735DTXSID301317229((1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-((2R,3S)-2-hydroxy-3-(((E)-2-methylbut-2-enoyl)amino)-3-phenylpropanoyl)oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoateRefChem:124398DTXCID601775331((1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-((2R,3S)-2-hydroxy-3-(((E)-2-methylbut-2-enoyl)amino)-3-phenylpropanoyl)oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoateNSC318735

名称をさらに表示

Paclitaxel EP Impurity BN-Debenzoyl-N-tigloylpaclitaxelN-Debenzoyl-N-tigloylpaclitaxel (Cephalomannine)NSC 318735Cephalomannine (Standard)UNII-N799XED1KLSCHEMBL33711MLS006011264

データベース識別子

CAS: 71610-00-9
PubChem CID: 6436208
ChEMBL: CHEMBL305522
UNII: N799XED1KL
EC Number: 630-569-6
Nikkaji: J943.195K

物性

構造計算による物性補完中

XLogP: 2
極性表面積: 221 Å²
水素結合供与体数: 4
水素結合受容体数: 14
回転可能結合数: 14
重原子数: 60
形式電荷: 0
複雑度: 1,790

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.