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30-Oxopseudotaraxasterol

CAT: 0931-TN5959Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN5959Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
160481-71-0
Bioactivity
30-Oxopseudotaraxasterol is a natural product from Pulicaria canariensis ssp. lanata.
Smiles
[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC=C(C=O)[C@@H](C)[C@]21[H] |t:31|
Molecular Formula
C30H48O2
Molecular Weight
440.712
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

30-Oxopseudotaraxasterol
CAS Number160481-71-0
PubChem CID131849190
IUPAC Name(1S,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-10-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-2-carbaldehyde
Molecular FormulaC30H48O2
Molecular Weight440.7
XLogP8.2
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count32
Formal Charge0
Complexity827
SMILES
C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC=C1C=O)C)C)C)(C)C)O)C
InChI
InChI=1S/C30H48O2/c1-19-20(18-31)10-13-27(4)16-17-29(6)21(25(19)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h10,18-19,21-25,32H,8-9,11-17H2,1-7H3/t19-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1
InChIKey
PJTLWGFAJYTCDB-WWXACCNBSA-N
Chemical Structure
2D Structure
2D structure of 30-Oxopseudotaraxasterol
CAS: 160481-71-0
CID: 131849190
Formula: C30H48O2
MW: 440.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.7
XLogP38.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass440.365430770
Monoisotopic Mass440.365430770
Topological Polar Surface Area37.3 Ų
Heavy Atom Count32
Formal Charge0
Complexity827
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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