9-Dihydro-13-acetylbaccatin III

HCID 3083352CAS 142203-65-4
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIKey
WPPPFZJNKLMYBW-FAEUQDRCSA-N
Molecular formula
C33H42O12
Average molar mass
630.7 g/mol
Monoisotopic mass
630.26762677

Names & identifiers

Preferred name
9-Dihydro-13-acetylbaccatin III
IUPAC
[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
English name
13-Acetyl-9-dihydrobaccatin III
Molecular formula
C33H42O12
Molecular weight
630.68

Names & synonyms

142203-65-49-Dihydro-13-acetylbaccatin IIIDdabvi7,9-Dideacetyl baccatin VI7,9-Dideacetylbaccatin VI((1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoateRefChem:10787313-Acetyl-9-dihydrobaccatin III13-Acetyl-9-dihydrobaccatin-III7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,11,12,12b-heptol, 2a,3,4,4a,5,6,9,10,12,12a-decahydro-4a,8,13,13-tetramethyl-, 6,9,12b-triacetate 12-benzoate, (2aR,4S,4aS,5R,6R,9S,11S,12S,12aR,12bS)-13-O-Acetyl-9-dihydrobaccatin III
Show more names
19-DHB9-DHAB IIICAS:142203-65-4Cabazitaxel Impurity 55Cephalomannine Impurity 113-Acetyl-9-dihydro bacatin-Ⅲ13-Acetyl-9-hydroxybacardine III
9-Dideacetyl baccatin VICHEMBL75533orb1221191orb1302062SCHEMBL12650493DTXSID60931386WPPPFZJNKLMYBW-FAEUQDRCSA-N13-Acetyl-9-dihydrobaccatin-III?

Database identifiers

CAS
142203-65-4
PubChem CID
3083352
DTXSID
DTXSID60931386
ChEMBL
CHEMBL75533
EC Number
604-277-4
Nikkaji
J593.673J

Properties

Computed structural properties

XLogP
1.5
Topological polar surface area
175 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
12
Rotatable bonds
9
Heavy atoms
45

Physicochemical properties

Melting point
171 · 171-175°C
Boiling point
704.5 · 704.5±60.0 °C(Predicted)
Density
1.36 · 1.36±0.1 g/cm3(Predicted)
storage temp.
2 · Inert atmosphere,2-8°C
solubility
Chloroform (Slightly), Methanol (Slightly)
pka
12.61 · 12.61±0.70(Predicted)

Safety & regulation

Safety data

wgk
3
ridadr
1544
hazard_class
6.1(b)
packing_group
III

Chemistry & industry

Applications

Description13-acetyl-9-Dihydrobaccatin III is a taxane originally isolated from T. canadensis. It inhibits proliferation of P388 leukemia cells with an IC50 value of 20 μg/ml.

Uses13-Acetyl-9-dihydrobaccatin-III is an apoptosis inducer.

Suppliers50 total

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
銘瑞集團有限公司17318633522 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]

Related reactions

1 records
New reaction record

Linked notes

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