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Calenduladiol 3-O-Palmitate

CAT: 0572-TRC-C246730-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C246730-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
110268-39-8
Hazard Statement
No Data Available
Smiles
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]4[C@H]5[C@@H](CC[C@]5(C)[C@@H](O)C[C@@]34C)C(=C)C)C1(C)C
Molecular Formula
C46 H80 O3
Molecular Weight
681.126
InChI
InChI=1S/C46H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-39-28-30-43(6)36(42(39,4)5)27-31-45(8)37(43)25-24-35-41-34(33(2)3)26-29-44(41,7)38(47)32-46(35,45)9/h34-39,41,47H,2,10-32H2,1,3-9H3/t34-,35+,36-,37+,38-,39-,41+,43-,44+,45+,46+/m0/s1
Additionnal Information
IUPAC name: [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4-hydroxy-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] hexadecanoate
Shipping Conditions
Room Temperature

Chemical Information

Calenduladiol 3-O-Palmitate

Lupa-20(29)-ene-3beta,16beta-diol 3-hexadecanoate has been reported in Tetraneuris linearifolia and Pentanema britannicum with data available.

CAS Number110268-39-8
PubChem CID101634610
IUPAC Name[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4-hydroxy-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] hexadecanoate
Molecular FormulaC46H80O3
Molecular Weight681.1
XLogP16.2
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count17
Heavy Atom Count49
Formal Charge0
Complexity1130
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5([C@H](C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C)C(=C)C)C
InChI
InChI=1S/C46H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-39-28-30-43(6)36(42(39,4)5)27-31-45(8)37(43)25-24-35-41-34(33(2)3)26-29-44(41,7)38(47)32-46(35,45)9/h34-39,41,47H,2,10-32H2,1,3-9H3/t34-,35+,36-,37+,38-,39-,41+,43-,44+,45+,46+/m0/s1
InChIKey
DSAMWSFCGLZQHC-RBMVAVJMSA-N
Chemical Structure
2D Structure
2D structure of Calenduladiol 3-O-Palmitate
CAS: 110268-39-8
CID: 101634610
Formula: C46H80O3
MW: 681.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight681.1
XLogP316.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count17
Exact Mass680.61074641
Monoisotopic Mass680.61074641
Topological Polar Surface Area46.5 Ų
Heavy Atom Count49
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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