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Physachenolide C

CAT: 0013-GTR19212579-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19212579-02Size:50 mg
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Description
Physachenolide C is a selective BET inhibitor that demonstrates antitumor activity by inducing apoptosis and causing G0-G1 phase cell cycle arrest. It is a valuable tool compound for cancer research, applicable in both in vitro and in vivo studies to investigate epigenetic mechanisms in oncology.
CAS Number
791117-61-8
Field of Research
Epigenetics & Chromatin
Smiles
O=C (C) OC[C@]1 ([C@] (C2C[C@H]3O[C@@]34[C@] (C2CC1) (C) C (C=CC4) =O) (CC5) O) [C@@]5 ([C@@] (C) (O) C6OC (C (C) =C (C) C6) =O) O
Molecular Formula
C30H40O9
Molecular Weight
544.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[(2R,7S,9R,12R,15S,16R)-15-[(1S)-1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
CAS Number791117-61-8
PubChem CID147656443
IUPAC Name[(2R,7S,9R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
Molecular FormulaC30H40O9
Molecular Weight544.6
XLogP1.1
Topological Polar Surface Area143
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count39
Formal Charge0
Complexity1220
SMILES
CC1=C(C(=O)OC(C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CCC4C3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)COC(=O)C)O)O)O)C
InChI
InChI=1S/C30H40O9/c1-16-13-22(38-24(33)17(16)2)26(5,34)30(36)12-11-28(35)20-14-23-29(39-23)9-6-7-21(32)25(29,4)19(20)8-10-27(28,30)15-37-18(3)31/h6-7,19-20,22-23,34-36H,8-15H2,1-5H3/t19?,20?,22?,23-,25+,26+,27-,28-,29-,30-/m1/s1
InChIKey
GKMMNQCWGZRQTN-ATDBHRARSA-N
Chemical Structure
2D Structure
2D structure of [(2R,7S,9R,12R,15S,16R)-15-[(1S)-1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
CAS: 791117-61-8
CID: 147656443
Formula: C30H40O9
MW: 544.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight544.6
XLogP31.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass544.26723285
Monoisotopic Mass544.26723285
Topological Polar Surface Area143 Ų
Heavy Atom Count39
Formal Charge0
Complexity1220
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS5815022Physachenolide C

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