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Tormentic acid

CAT: 0127-BUP00632-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00632-04Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
13850-16-3
Purity
=95%
Smiles
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O

Chemical Information

Tormentic Acid

Tormentic acid is a triterpenoid. It has a role as a metabolite.

CAS Number13850-16-3
PubChem CID73193
IUPAC Name(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC30H48O5
Molecular Weight488.7
XLogP5
Topological Polar Surface Area98
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count35
Formal Charge0
Complexity956
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1
InChIKey
OXVUXGFZHDKYLS-BLIWDXROSA-N
Chemical Structure
2D Structure
2D structure of Tormentic Acid
CAS: 13850-16-3
CID: 73193
Formula: C30H48O5
MW: 488.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.7
XLogP35
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass488.35017463
Monoisotopic Mass488.35017463
Topological Polar Surface Area98 Ų
Heavy Atom Count35
Formal Charge0
Complexity956
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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