Baccatin Iii

HCID 65366CAS 27548-93-2

기본 정보

표준 SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIKey: OVMSOCFBDVBLFW-VHLOTGQHSA-N
분자식: C31H38O11
평균 분자량: 586.6 g/mol
단동위원소 질량: 586.24141202

이름 및 식별자

우선 이름: 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
영어명: Baccatine III
분자식: C31H38O11
분자량: 586.63

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 166 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 11
회전 가능 결합 수: 7
무거운 원자 수: 42
형식 전하: 0
복잡도: 1,200

물리화학적 성질

녹는점: 229 · 229-234 °C
끓는 점: 562.81 °C · 562.81°C (rough estimate)
밀도: 1.2062 · 1.2062 (rough estimate)
굴절률: 1.5455 · 1.5455-1.5475
저장 조건: -20 °C · Sealed in dry,Store in freezer, under -20°C
용해도: 125 mg/mL · DMSO : 125 mg/mL (213.08 mM; Need ultrasonic)
물리적 상태: 고체
산도 계수 (pKa): 12.76 · 12.76±0.70(Predicted)
색상: 흰색에서 황백색까지
수용성: 불용성
안정성: 4 · 유효기간 4년
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]

화학적 성질

White to Off-White Powder

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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

안전 데이터

wgk: 3
ridadr: 1544
HS 번호: 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
포장분류: III
위험 등급: 6.1(b)
Hazard Classifications: Carc. 1BEye Irrit. 2Muta. 1BSkin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects