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Hopane-3β,22-diol

CAT: 0804-HY-N4034Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N4034Size:1 mg
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Description
Hopane-3β,22-diol (compound 74) is a hopane isolated from A. mariesii[1].
CAS Number
22149-65-1
UNSPSC
12352211
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/hopane-3-beta-22-diol.html
Purity
99.39
Solubility
10 mM in DMSO
Smiles
C[C@]12[C@@](CC[C@@]3([H])[C@]2(CC[C@]4([H])[C@@]3(CC[C@@H]4C(C)(O)C)C)C)([H])[C@@]5([C@@](C(C)([C@@H](O)CC5)C)([H])CC1)C
Molecular Formula
C30H52O2
Molecular Weight
444.73
References & Citations
[1]Yang XW, et al. Phytochemical and biological studies of Abies species. Chem Biodivers. 2008 Jan;5 (1) :56-81.
Shipping Conditions
Room Temperature
Storage Conditions
Store at room temperature 3 years
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Hopane-3beta,22-diol

21-beta-H-hopane-3-beta,22-diol is a triterpene.

CAS Number22149-65-1
PubChem CID101277263
IUPAC Name(3S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol
Molecular FormulaC30H52O2
Molecular Weight444.7
XLogP8.4
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count32
Formal Charge0
Complexity771
SMILES
C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C(C)(C)O
InChI
InChI=1S/C30H52O2/c1-25(2)21-13-18-30(8)23(28(21,6)16-14-24(25)31)10-9-22-27(5)15-11-19(26(3,4)32)20(27)12-17-29(22,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1
InChIKey
FNUXMEOWJVTJJE-DTXRQUTOSA-N
Chemical Structure
2D Structure
2D structure of Hopane-3beta,22-diol
CAS: 22149-65-1
CID: 101277263
Formula: C30H52O2
MW: 444.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.7
XLogP38.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass444.396730897
Monoisotopic Mass444.396730897
Topological Polar Surface Area40.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity771
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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