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Ingenol-5,20-acetonide

CAT: 0498-bs-75030C-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-75030C-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
77573-43-4
Conjugation
Unconjugated
Purity
>95% (HPLC)
Buffer
Solid
Solubility
Soluble in methanol, DMSO or dichloromethane.
Smiles
[H][C@@]12[C@@H](C[C@@H](C)[C@]34C=C(C)[C@H](O)[C@@]3(O)[C@@H]3OC(C)(C)OCC3=C[C@]1([H])C4=O)C2(C)C
Molecular Formula
C23H32O5
Molecular Weight
388.5
Storage Conditions
Stable for 1 year after receipt when stored at -20°C.
Appearance
White solid.

Chemical Information

7H-6,9a-Methano-4H-cyclopenta(9,10)cyclopropa(5,6)cyclodeca(1,2-d)-1,3-dioxin-13-one, 6,6a,7a,8,9,12,12a,12b-octahydro-12,12a-dihydroxy-2,2,7,7,9,11-hexamethyl-, (6R,6aR,7aR,9R,9aS,12S,12aR,12bR)-
CAS Number77573-43-4
PubChem CID137705954
IUPAC Name(1S,6S,13S)-4,5-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
Molecular FormulaC23H32O5
Molecular Weight388.5
XLogP1.2
Topological Polar Surface Area76
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count28
Formal Charge0
Complexity823
SMILES
CC1CC2C(C2(C)C)[C@@H]3C=C4COC(O[C@@H]4C5([C@@]1(C3=O)C=C(C5O)C)O)(C)C
InChI
InChI=1S/C23H32O5/c1-11-9-22-12(2)7-15-16(20(15,3)4)14(18(22)25)8-13-10-27-21(5,6)28-19(13)23(22,26)17(11)24/h8-9,12,14-17,19,24,26H,7,10H2,1-6H3/t12?,14-,15?,16?,17?,19-,22-,23?/m0/s1
InChIKey
ONMDPPVVEFWDOD-KULQOCSNSA-N
Chemical Structure
2D Structure
2D structure of 7H-6,9a-Methano-4H-cyclopenta(9,10)cyclopropa(5,6)cyclodeca(1,2-d)-1,3-dioxin-13-one, 6,6a,7a,8,9,12,12a,12b-octahydro-12,12a-dihydroxy-2,2,7,7,9,11-hexamethyl-, (6R,6aR,7aR,9R,9aS,12S,12aR,12bR)-
CAS: 77573-43-4
CID: 137705954
Formula: C23H32O5
MW: 388.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.5
XLogP31.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass388.22497412
Monoisotopic Mass388.22497412
Topological Polar Surface Area76 Ų
Heavy Atom Count28
Formal Charge0
Complexity823
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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