기본 정보
- CAS
54662-30-5- 표준 SMILES
CC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)Cc3ccccc3)C[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1- InChIKey
MEDVHSNRBPAIPU-XMOZQXTISA-N- 분자식
- C30H36O7
- 평균 분자량
- 508.6 g/mol
- 단동위원소 질량
- 508.24610349
이름 및 식별자
- 우선 이름
- 12-Deoxyphorbol 13-phenylacetate 20-acetate
- IUPAC
- [(1R,2S,6R,10S,11R,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate
- 현지명
- 12-디옥시포르볼13-페닐아세테이트20-아세테이트
- 영어명
- 12-Deoxyphorbol 13-phenylacetate 20-acetate
- 분자식
- C30H36O7
- 분자량
- 508.6
이름 및 동의어
54662-30-512-DEOXYPHORBOL 13-PHENYLACETATE 20-ACETATE12-Deoxyphorbolphenylacetate-20-acetate12-DOPPAARefChem:78172[(1R,2S,6R,10S,11R,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate12-Deoxyphorbol-13-phenylacetate-20-acetateDTXSID20969948MEDVHSNRBPAIPU-XMOZQXTISA-NCHEMBL1395147SCHEMBL29361466dPPA, >=98% (HPLC)
이름 더 보기
12-디옥시포르볼13-페닐아세테이트20-아세테이트12-DPPAA3-acetate9a-phenylacetate12-Deoxyphorbol 13-phenylacate 20-acetate(1aR)-3-(Acetyloxymethyl)-1,1aα,1bβ,4,4a,7aα,7b,8,9,9a-decahydro-4aβ,7bα-dihydroxy-1,1,6,8α-tetramethyl-9aα-[(phenylacetyl)oxy]-5H-cyclopropa[3,4]benz[1,2-e]azulen-5-one
CCG-208193NCGC00163537-015H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-4a-beta,7b-alpha,9a-alpha-trihydroxy-3-(hydroxymethyl)-1,1,6,8-alpha-tetramethyl-, 3-acetate 9a-phenylacetateBenzeneacetic acid ,(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-((acetyloxy)methyl)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl esterSR-05000002352SR-05000002352-2(acetoxymethyl-dihydroxy-tetramethyl-oxo-[?]yl) 2-phenylacetate(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[(Acetyloxy)methyl]-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl phenylacetate
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 110 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 37
- 형식 전하
- 0
- 복잡도
- 1,070
물리화학적 성질
- 끓는 점
- 556.46 °C · 556.46°C (rough estimate)
- 밀도
- 1.0979 · 1.0979 (rough estimate)
- 굴절률
- 1.681 · 1.6810 (estimate)
- 저장 조건
- -20 °C · -20°C
- 물리적 상태
- 기름
- 색상
- 무색~연황색
- InChIKey
- MEDVHSNRBPAIPU-XMOZQXTISA-N
- SMILES
- CC(C1=O)=C[C@]2([H])[C@]1(O)CC(COC(C)=O)=C[C@]3([H])[C@]2(O)[C@H](C)C[C@]4(OC(CC5=CC=CC=C5)=O)[C@H]3C4(C)C
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 2 (100%)
안전 데이터
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- risk_code
- 26/27/28-36/37/38
- hazard_code
- T+
- safety_code
- 26-27-36/37/39-45
- Hazard Classifications
- Acute Tox. 1 InhalationAcute Tox. 2 DermalAcute Tox. 2 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
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