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Daturametelin I

CAT: 0804-HY-N3689-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N3689-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Daturametelin I is a Steroids product that can be isolated from the herbs of Datura tatura.[1].
CAS Number
904667-65-8
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/daturametelin-i.html
Smiles
O[C@H]1[C@@]2([H])[C@@]3([H])[C@@]([C@]([C@@H]([C@@](O4)([H])CC(C)=C(CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C4=O)C)([H])CC3)(CC[C@]2([H])[C@]6(C)C(C=CCC6=O)=C1)C
Molecular Formula
C34H48O10
Molecular Weight
616.74
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Daturametelin I
CAS Number904667-65-8
PubChem CID91895479
IUPAC Name(2R)-2-[(1S)-1-[(7S,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
Molecular FormulaC34H48O10
Molecular Weight616.7
XLogP2.3
Topological Polar Surface Area163
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count44
Formal Charge0
Complexity1260
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C=C5[C@@]4(C(=O)CC=C5)C)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C34H48O10/c1-16-12-24(43-31(41)19(16)15-42-32-30(40)29(39)28(38)25(14-35)44-32)17(2)20-8-9-21-27-22(10-11-33(20,21)3)34(4)18(13-23(27)36)6-5-7-26(34)37/h5-6,13,17,20-25,27-30,32,35-36,38-40H,7-12,14-15H2,1-4H3/t17-,20+,21-,22-,23+,24+,25+,27-,28+,29-,30+,32+,33+,34-/m0/s1
InChIKey
ZKPXDCPRHDFPTL-UWOSJZGMSA-N
Chemical Structure
2D Structure
2D structure of Daturametelin I
CAS: 904667-65-8
CID: 91895479
Formula: C34H48O10
MW: 616.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight616.7
XLogP32.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass616.32474772
Monoisotopic Mass616.32474772
Topological Polar Surface Area163 Ų
Heavy Atom Count44
Formal Charge0
Complexity1260
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
380026Daturametelin I

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