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HCID 3034821Erstellt: 4. November 2026

12-Deoxyphorbol 13-phenylacetate 20-acetate

12-DPPAA · 3-acetate9a-phenylacetate · 12-deoxyphorbolphenylacetate-20-acetate · 12-Deoxyphorbol 13-phenylacate 20-acetate · 12-Deoxyphorbol 13-phenylacetate 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 · Benzeneacetic 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 ester · 5H-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-phenylacetate

https://huagongshe.com/de/chemical/3034821

Molekülstruktur von 12-Deoxyphorbol 13-phenylacetate 20-acetate

Identifikatoren & physikalische Daten

CAS No.	54662-30-5
Summenformel	C30H36O7
Durchschnittliche Molmasse	508,6 g/mol
Monoisotopische Masse	508,24610349 g/mol
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
PubChem CID	3034821
ChEMBL	CHEMBL1395147
EC No.	684-464-5
DTXSID	DTXSID20969948

Chemische & physikalische Eigenschaften

XLogP	2,9
Polarare Oberfläche (TPSA)	110
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	7
Frei drehbare Bindungen	7
Schwere Atome	37
Formalladung	0
Komplexität	1.070
Siedepunkt	556.46°C (rough estimate)
Dichte	1.0979 (rough estimate)
Brechungsindex	1.6810 (estimate)
Lagerbedingungen	-20°C
Aggregatzustand	oil
Farbe	colorless to light yellow
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

Sicherheit & Vorschriften

GHS-Einstufung	DangerH300 (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.
Hazard Classes and Categories	Acute Tox. 2 (100%)
Wassergefährdungsklasse (WGK)	3
UN-Transportnummer	UN 2811 6.1 / PGIII
R-Sätze (R)	26/27/28-36/37/38
Gefahrensymbole	T+
Sicherheitshinweise (S)	26-27-36/37/39-45
Lagerklasse	6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Gefahrenklasse	Acute Tox. 1 InhalationAcute Tox. 2 DermalAcute Tox. 2 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

12-Deoxyphorbol 13-phenylacetate 20-acetate

Identifikatoren & physikalische Daten

CAS No.

54662-30-5

Summenformel

C30H36O7

Durchschnittliche Molmasse

508,6 g/mol

Monoisotopische Masse

508,24610349 g/mol

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

PubChem CID

3034821

ChEMBL

CHEMBL1395147

EC No.

684-464-5

DTXSID

DTXSID20969948

Chemische & physikalische Eigenschaften

XLogP

2,9

Polarare Oberfläche (TPSA)

110

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

1.070

Siedepunkt

556.46°C (rough estimate)

Dichte

1.0979 (rough estimate)

Brechungsindex

1.6810 (estimate)

Lagerbedingungen

-20°C

Aggregatzustand

oil

Farbe

colorless to light yellow

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

Sicherheit & Vorschriften

GHS-Einstufung

DangerH300 (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.

Hazard Classes and Categories

Acute Tox. 2 (100%)

Wassergefährdungsklasse (WGK)

UN-Transportnummer

UN 2811 6.1 / PGIII

R-Sätze (R)

26/27/28-36/37/38

Gefahrensymbole

T+

Sicherheitshinweise (S)

26-27-36/37/39-45

Lagerklasse

6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

Gefahrenklasse

Acute Tox. 1 InhalationAcute Tox. 2 DermalAcute Tox. 2 OralEye Irrit. 2Skin Irrit. 2STOT SE 3