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16-Oxo-3-episerratenediol

CAT: 0804-HY-N16603Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N16603Size:1 Each
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
16-Oxo-3-episerratenediol is a type of triterpenoid compound that can be found in the Lycopodium clavatum[1].
CAS Number
1194739-51-9
UNSPSC
12352005
Target
Others
Related Pathways
Others
Field of Research
Others
Smiles
C[C@@]12[C@]3([H])C(C[C@]4([C@]([C@@]5([C@@](C(C)([C@@H](CC5)O)C)([H])CC4)C)([H])CC3)C)=CC([C@@]1([H])C(C)([C@H](CC2)O)C)=O
Molecular Formula
C30H48O3
Molecular Weight
456.70
References & Citations
[1]Tsuda Y, Fujimoto T. Triterpenoids of Lycopodium clavatum: the structures of three new triterpenoids containing conjugated ketone groups. Journal of the Chemical Society D: Chemical Communications. 1969 (18) :1042-3.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

16-Oxo-3-episerratenediol
CAS Number1194739-51-9
PubChem CID168011948
IUPAC Name(1S,6R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
Molecular FormulaC30H48O3
Molecular Weight456.7
XLogP6.5
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count33
Formal Charge0
Complexity870
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@H](C3(C)C)O)C
InChI
InChI=1S/C30H48O3/c1-26(2)21-10-13-28(5)17-18-16-20(31)25-27(3,4)24(33)11-14-29(25,6)19(18)8-9-22(28)30(21,7)15-12-23(26)32/h16,19,21-25,32-33H,8-15,17H2,1-7H3/t19-,21-,22-,23+,24-,25-,28-,29+,30-/m0/s1
InChIKey
VNOKAWVKCFUZGK-IPNWGTROSA-N
Chemical Structure
2D Structure
2D structure of 16-Oxo-3-episerratenediol
CAS: 1194739-51-9
CID: 168011948
Formula: C30H48O3
MW: 456.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.7
XLogP36.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass456.36034539
Monoisotopic Mass456.36034539
Topological Polar Surface Area57.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity870
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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