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Simiarenol

CAT: 0013-GTR19202558-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19202558-03Size:10 mg
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Description
Simiarenol exhibits in vitro leishmanicidal activity against Leishmania donovani promastigotes. This natural product is a candidate for antiparasitic research, particularly in studies investigating new treatments for visceral leishmaniasis through both in vitro and in vivo experimental models.
CAS Number
1615-94-7
Smiles
C[C@@]12[C@@]3 ([C@] (C) ([C@]4 (C (=CC3) C (C) (C) [C@@H] (O) CC4) [H]) CC[C@@]1 (C) [C@]5 ([C@] (C) (CC2) [C@@H] ([C@@H] (C) C) CC5) [H]) [H]
Molecular Formula
C30H50O
Molecular Weight
426.72
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Simiarenol

Simiarenol is a triterpenoid.

CAS Number1615-94-7
PubChem CID12442794
IUPAC Name(3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
Molecular FormulaC30H50O
Molecular Weight426.7
XLogP9
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count31
Formal Charge0
Complexity777
SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C)C
InChI
InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23-,24+,25+,27-,28+,29+,30-/m1/s1
InChIKey
XVXPXUMUGATHPD-JMJRLLIOSA-N
Chemical Structure
2D Structure
2D structure of Simiarenol
CAS: 1615-94-7
CID: 12442794
Formula: C30H50O
MW: 426.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.7
XLogP39
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass426.386166214
Monoisotopic Mass426.386166214
Topological Polar Surface Area20.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity777
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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