Baccatin Iii (HCID 65366)

名称と識別子

優先名称: Baccatin Iii
IUPAC: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
現地名: バッカチンIII
英語名: Baccatine III
分子式: C31H38O11
分子量: 586.63

名称と別名

Baccatin III27548-93-240K5PZ0K67CHEBI:32898DTXSID301029474NSC-3307537,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-7,11-METHANO-5H-CYCLODECA(3,4)BENZ(1,2-B)OXET-5-ONE, 6,12B-BIS(ACETYLOXY)-12-(BENZOYLOXY)-1,2A,3,4,4A,6,9,10,11,12,12A,12B-DODECAHYDRO-4,9,11-TRIHYDROXY-4A,8,13,13-TETRAMETHYL-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-((1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-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-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoateRefChem:116207DTXCID501514724

名称をさらに表示

バッカチンIIIバッカチン III6α,12bβ-ジアセトキシ-12β-ベンゾイルオキシ-1,2aβ,3,4,4a,6,9,10,11,12,12aβ,12b-ドデカヒドロ-4α,9β,11β-トリヒドロキシ-4aα,8,13,13-テトラメチル-7,11α-メタノ-5H-シクロデカ[3,4]ベンゾ[1,2-b]オキセト-5-オン1,7β,13α-トリヒドロキシ-2α-(ベンゾイルオキシ)-4,10β-ジアセトキシ-5β,20-エポキシタキサ-11-エン-9-オン(1S)-4α,10β-ビス(アセトキシ)-2α-(ベンゾイルオキシ)-5β,20-エポキシ-1,7β,13α-トリヒドロキシタキサ-11-エン-9-オン(2aR)-6α,12bβ-ビスアセトキシ-12β-(ベンゾイルオキシ)-1,2aβ,3,4,4a,6,9,10,11,12,12aβ,12b-ドデカヒドロ-4α,9β,11β-トリヒドロキシ-4aα,8,13,13-テトラメチル-7,11-メタノ-5H-シクロデカ[3,4]ベンゾ[1,2-b]オキセト-5-オン(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-ビス(アセチルオキシ)-1,9,15-トリヒドロキシ-10,14,17,17-テトラメチル-11-オキソ-6-オキサテトラシクロ[11.3.1.03,10.04,7]ヘプタデカ-13-エン-2-イルベンゾアート(1S)-4α,10β-ジアセトキシ-2α-(ベンゾイルオキシ)-5β,20-エポキシ-1,7β-ジヒドロキシ-13α-ヒドロキシタキサ-11-エン-9-オン(2aR)-6α,12bβ-ジアセトキシ-12β-ベンゾイルオキシ-1,2aβ,3,4,4a,6,9,10,11,12,12aβ,12b-ドデカヒドロ-4α,9β,11β-トリヒドロキシ-4aα,8,13,13-テトラメチル-7,11α-メタノ-5H-シクロデカ[3,4]ベンゾ[1,2-b]オキセト-5-オンbaccatin ⅢBaccatine ⅢBakading IIIBacardine IIIBaccatin III-RMBACCATIN III 98%Baccatine III,95%

636-675-9NSC330753BACCATINE IIIPaclitaxel EP Impurity NNSC 330753MFCD00153921C31H38O11[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-diacetyloxy-10,14,16,16-tetramethyl-1,9,15-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate

データベース識別子

CAS: 27548-93-2
PubChem CID: 65366
DTXSID: DTXSID301029474
ChEMBL: CHEMBL288043
ChEBI: CHEBI:32898
UNII: 40K5PZ0K67
EC Number: 636-675-9
Nikkaji: J82.234E

物性

構造計算による物性

XLogP: 1.2
極性表面積: 166 Å²
水素結合供与体数: 3
水素結合受容体数: 11
回転可能結合数: 7
重原子数: 42
形式電荷: 0
複雑度: 1,200

物理化学的性質

融点: 229 · 229-234 °C
沸点: 562.81 °C · 562.81°C (rough estimate)
比重(密度): 1.2062 · 1.2062 (rough estimate)
屈折率: 1.5455 · 1.5455-1.5475
貯蔵温度: -20 °C · Sealed in dry,Store in freezer, under -20°C
溶解性: 125 mg/mL · DMSO : 125 mg/mL (213.08 mM; Need ultrasonic)
外見: 個体
酸解離定数(Pka): 12.76 · 12.76±0.70(Predicted)
色: ホワイトからオフホワイト
水溶解度: 不溶性
安定性: 4 · 賞味期限4年
InChIKey: OVMSOCFBDVBLFW-VHLOTGQHSA-N
SMILES: O1C[C@@]2(OC(C)=O)[C@@]3([H])[C@H](OC(=O)C4=CC=CC=C4)[C@@]4(O)C(C)(C)C(=C(C)[C@@H](O)C4)[C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@@]12[H]
CAS データベース: 27548 · 27548-93-2

化学的性質

化学的特性White to Off-White Powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H350 (100%): May cause cancer [Danger Carcinogenicity]

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 69 reports by companies from 5 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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)；Carc. 1B (100%)

安全データ

wgk: 3
ridadr: 1544
hs_code: 29329990
risk_code: 45-46-22-36/37/38-48/20/22
hazard_code: T
safety_code: 53-22-26-36/37/39-45-24/25
hazard_class: 6.1(b)
packing_group: III
Hazard Classifications: Carc. 1BEye Irrit. 2Muta. 1BSkin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects