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Lupeol 3-hydroxyoctadecanoate

CAT: 0926-IEA88561-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-IEA88561-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
108885-61-6
MDL Number
MFCD28100361
Smiles
CCCCCCCCCCCCCCCC (CC (=O) OC1CCC2 (C3CCC4C5C (CCC5 (CCC4 (C3 (CCC2C1 (C) C) C) C) C) C (=C) C) C) O
Molecular Formula
C48H84O3
Molecular Weight
709.2 g/mol
Controlled
No

Chemical Information

Lupeol 3-hydroxyoctadecanoate
CAS Number108885-61-6
PubChem CID131843987
IUPAC Name[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-hydroxyoctadecanoate
Molecular FormulaC48H84O3
Molecular Weight709.2
XLogP17.5
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count19
Heavy Atom Count51
Formal Charge0
Complexity1160
SMILES
CCCCCCCCCCCCCCCC(CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)C(=C)C)C)O
InChI
InChI=1S/C48H84O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36(49)34-42(50)51-41-28-30-46(7)39(44(41,4)5)27-31-48(9)40(46)25-24-38-43-37(35(2)3)26-29-45(43,6)32-33-47(38,48)8/h36-41,43,49H,2,10-34H2,1,3-9H3/t36?,37-,38+,39-,40+,41-,43+,45+,46-,47+,48+/m0/s1
InChIKey
ISCGWWWBTBITFA-HQBPQUAZSA-N
Chemical Structure
2D Structure
2D structure of Lupeol 3-hydroxyoctadecanoate
CAS: 108885-61-6
CID: 131843987
Formula: C48H84O3
MW: 709.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight709.2
XLogP317.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count19
Exact Mass708.64204654
Monoisotopic Mass708.64204654
Topological Polar Surface Area46.5 Ų
Heavy Atom Count51
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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