10-deacetylbaccatin III (HCID 154272)

이름 및 식별자

우선 이름: 10-deacetylbaccatin III
IUPAC: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
영어명: 10-Deacetylbaccatin III
분자식: C29H36O10
분자량: 544.59

이름 및 동의어

10-Deacetylbaccatin III32981-86-510-Deacetylbaccatine IIIUNII-4K6EWW2Z45CHEBI:1819310-DEACETYL-BACCATIN III10.BETA.-DEACETYLBACCATIN IIINSC 251677NSC-2516775beta,20-epoxy-1,7beta,10beta,13alpha-tetrahydroxy-9-oxotax-11-ene-2alpha,4alpha-diyl 4-acetate 2-benzoate[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate7,11-METHANO-5H-CYCLODECA(3,4)BENZ(1,2-B)OXET-5-ONE, 12B-(ACETYLOXY)-12-(BENZOYLOXY)-1,2A,3,4,4A,6,9,10,11,12,12A,12B-DODECAHYDRO-4,6,9,11-TETRAHYDROXY-4A,8,13,13-TETRAMETHYL-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)

이름 더 보기

10-DAB10-DEACETYLBACCATIN10-DAB Ⅲ10-DAB-III1-Deacetylbaccatin IIIDocetaxel EP Impurity E10-Deacetyl Baccatin lllóNH2484110DBA III

10-DB III((1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate4-(Acetyloxy)-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.0,.0,)heptadec-13-en-2-yl benzoic acid4-(Acetyloxy)-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0,.0,]heptadec-13-en-2-yl benzoic acidRefChem:7745910-Deacetyl-baccatine III10BETA-DEACETYLBACCATIN III7,11-Methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-, (2aR-(2aalpha,4beta,4aalpha,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))-

데이터베이스 식별자

CAS: 32981-86-5
PubChem CID: 154272
DTXSID: DTXSID80865659
ChEMBL: CHEMBL393912
ChEBI: CHEBI:18193
UNII: 4K6EWW2Z45
EC Number: 608-810-1
Nikkaji: J510.941H

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 160 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 10
회전 가능 결합 수: 5
무거운 원자 수: 39
형식 전하: 0
복잡도: 1,090

물리화학적 성질

녹는점: 231 · 231-236 °C
끓는 점: 717 ℃ · 717℃
밀도: 1.2007 · 1.2007 (rough estimate)
굴절률: 1.5376 · 1.5376 (estimate)
인화점: 110 ° · >110°(230°F)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올: 용해성, 투명, 무색(5 mg + 0.1 mL MeOH)
물리적 상태: 가루
산도 계수 (pKa): 11.5 · 11.50±0.70(Predicted)
색상: 하얀색
수용성: 불용성
InChIKey: YWLXLRUDGLRYDR-IYNRKYTHSA-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](O)C(=O)[C@]3(C)[C@@H](O)C[C@@]12[H]
LogP: 0.156 · 0.156 (est)

화학적 성질

10-Deacetylbaccatin III is White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (25%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (25%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H340 (50%): May cause genetic defects [Danger Germ cell mutagenicity]；H350 (50%): May cause cancer [Danger Carcinogenicity]；H373 (50%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]；H412 (25%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P203, P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 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 CategoriesAcute Tox. 3 (25%)；Acute Tox. 3 (25%)；Skin Irrit. 2 (75%)；Eye Irrit. 2 (75%)；Acute Tox. 3 (25%)；STOT SE 3 (75%)；Muta. 1B (50%)；Carc. 1B (50%)；STOT RE 2 (50%)；Aquatic Chronic 3 (25%)

안전 데이터

wgk: 3
ridadr: 1544
HS 번호: 29329990
risk_code: 23/24/25
hazard_code: T
safety_code: 45-38-36/37/39-28A-24/25
포장분류: III
위험 등급: 6.1(b)
Hazard Classifications: Carc. 1BEye Irrit. 2Muta. 1BSkin Irrit. 2STOT RE 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 2건

용도10-Deacetylbaccatin III is a intermediate in the synthesis of Taxol and derivatives

일반 설명10-Deacetylbaccatin III, also known as Paclitaxel Impurity 19, is an impurity of Paclitaxel. Paclitaxel is a chemotherapy drug. Chemotherapy is a treatment that destroys cancer cells using anti-cancer drugs. Paclitaxel is the non-branded name of the drug, but you may hear it called by one of its brand names such as Taxol. Some people are given a drug called nab-paclitaxel (Abraxane).