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Lupenone

CAT: 0926-BAA61770-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-BAA61770-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1617-70-5
MDL Number
MFCD00083578
Smiles
CC (=C) [C@@H]1CC[C@]2 ([C@H]1[C@H]3CC[C@@H]4[C@]5 (CCC (=O) C ([C@@H]5CC[C@]4 ([C@@]3 (CC2) C) C) (C) C) C) C
Molecular Formula
C30H48O
Molecular Weight
424.7 g/mol
Controlled
No

Chemical Information

Lupenone

Lupenone is a triterpenoid. It has a role as a metabolite. It derives from a hydride of a lupane.

CAS Number1617-70-5
PubChem CID92158
IUPAC Name(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
Molecular FormulaC30H48O
Molecular Weight424.7
XLogP9.6
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count31
Formal Charge0
Complexity807
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C
InChI
InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1
InChIKey
GRBHNQFQFHLCHO-BHMAJAPKSA-N
Chemical Structure
2D Structure
2D structure of Lupenone
CAS: 1617-70-5
CID: 92158
Formula: C30H48O
MW: 424.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight424.7
XLogP39.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass424.370516150
Monoisotopic Mass424.370516150
Topological Polar Surface Area17.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity807
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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