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Wilforol C

CAT: 0926-TGA25495-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-TGA25495-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
168254-95-3
MDL Number
MFCD20260873
Smiles
CC1 (CCC2 (CCC3 (C (=CCC4C3 (CCC5C4 (CCC (C5 (C) CO) O) C) C) C2C1) C) C (=O) O) C
Molecular Formula
C30H48O4
Molecular Weight
472.7 g/mol
Controlled
No

Chemical Information

Wilforol C

(4aS,6aS,6bR,8aR,9R,10R,12aR,12bR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid has been reported in Tripterygium wilfordii and Stauntonia hexaphylla with data available.

CAS Number168254-95-3
PubChem CID12302572
IUPAC Name(4aS,6aR,6aS,6bR,8aR,9R,10R,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC30H48O4
Molecular Weight472.7
XLogP6.8
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity907
SMILES
C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O
InChI
InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23+,26-,27-,28+,29+,30-/m0/s1
InChIKey
PGOYMURMZNDHNS-ZBXZNUPFSA-N
Chemical Structure
2D Structure
2D structure of Wilforol C
CAS: 168254-95-3
CID: 12302572
Formula: C30H48O4
MW: 472.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.7
XLogP36.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass472.35526001
Monoisotopic Mass472.35526001
Topological Polar Surface Area77.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity907
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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