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Heliantriol C

CAT: 0013-GTR19279151-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19279151-01Size:1 mg
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Description
Heliantriol C can be prepared from (3β,16β,18α,19α,22α) -urs-20-ene-3,16,22-triyl triacetate using potassium hydroxide in methanol. Heliantriol C is suitable for use in biochemical experiments and pharmaceutical synthesis research.
CAS Number
71876-60-3
Purity
98.57% (May vary between batches)
Smiles
C[C@]12[C@@] ([C@@]3 ([C@@] (C) ([C@@H] (O) C1) [C@@H] (O) C=C (C) [C@H]3C) [H]) (CC[C@]4 ([C@@]2 (C) CC[C@@]5 ([C@]4 (C) CC[C@H] (O) C5 (C) C) [H]) [H]) [H]
Molecular Formula
C30H50O3
Molecular Weight
458.72
Notes
For research use only.

Chemical Information

Heliantriol C

Heliantriol C has been reported in Calendula officinalis and Chrysanthemum morifolium with data available.

CAS Number71876-60-3
PubChem CID9890380
IUPAC Name(3S,4aR,6aR,6aR,6bR,8S,8aS,9S,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8,9-triol
Molecular FormulaC30H50O3
Molecular Weight458.7
XLogP6.4
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count33
Formal Charge0
Complexity847
SMILES
C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2([C@H](C=C1C)O)C)O)C)C)(C)C)O)C
InChI
InChI=1S/C30H50O3/c1-17-15-23(32)30(8)24(33)16-29(7)19(25(30)18(17)2)9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,29)6/h15,18-25,31-33H,9-14,16H2,1-8H3/t18-,19-,20+,21-,22+,23+,24+,25-,27+,28-,29-,30-/m1/s1
InChIKey
SCAPWGHHHZEERU-DTCGCZLXSA-N
Chemical Structure
2D Structure
2D structure of Heliantriol C
CAS: 71876-60-3
CID: 9890380
Formula: C30H50O3
MW: 458.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.7
XLogP36.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass458.37599545
Monoisotopic Mass458.37599545
Topological Polar Surface Area60.7 Ų
Heavy Atom Count33
Formal Charge0
Complexity847
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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