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Precyasterone

CAT: 0804-HY-N2200-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N2200-02Size:5 mg
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Description
Precyasterone is a natural product isolated from the dried roots of Cyathula capitata[1].
CAS Number
27335-85-9
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/precyasterone.html
Solubility
10 mM in DMSO
Smiles
O[C@]([C@@]1(CC2)C)(CC[C@]1([H])[C@@](O)([C@@](OC3=O)([H])C[C@]([C@@H]3C)([H])[C@H](O)C)C)C([C@@]2([H])[C@@]4([C@@]5([H])C[C@@H](O)[C@@H](O)C4)C)=CC5=O
Molecular Formula
C29H44O8
Molecular Weight
520.65
References & Citations
[1]Hikino, H., et al. Poststerone, a metabolite of insect metamorphosing substances from Cyathula capitata. Steroids, 1970;16, 393–400.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Precyasterone
CAS Number27335-85-9
PubChem CID102004875
IUPAC Name(3S,4S,6R)-4-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-1-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one
Molecular FormulaC29H44O8
Molecular Weight520.7
XLogP1
Topological Polar Surface Area145
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count37
Formal Charge0
Complexity1010
SMILES
C[C@H]1[C@H](C[C@@H](OC1=O)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)[C@@H](C)O
InChI
InChI=1S/C29H44O8/c1-14-16(15(2)30)10-24(37-25(14)34)28(5,35)23-7-9-29(36)18-11-20(31)19-12-21(32)22(33)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,30,32-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
InChIKey
RPCTUYZLPGGPJD-YSEUJXISSA-N
Chemical Structure
2D Structure
2D structure of Precyasterone
CAS: 27335-85-9
CID: 102004875
Formula: C29H44O8
MW: 520.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight520.7
XLogP31
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass520.30361836
Monoisotopic Mass520.30361836
Topological Polar Surface Area145 Ų
Heavy Atom Count37
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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