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Daphniyunnine A

CAT: 0804-HY-N3685Size: 1 EachDry Ice: NoHazardous: No
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Description
Daphniyunnine A (Daphniyunine A) is a Steroids product that can be isolated from the herbs of Nerium indicum Mill.[1].
CAS Number
881388-87-0
Product Name Alternative
Daphniyunine A
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/daphniyunnine-a.html
Smiles
C[C@@]12[C@]34C5=C(CC[C@]1([H])CN6[C@]2([H])C[C@@]([C@H](C)C6)([H])C4=O)CC[C@]5([H])[C@H](C(OC)=O)C3
Molecular Formula
C23H31NO3
Molecular Weight
369.50
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Daphniyunnine A

Daphniyunnine A has been reported in Daphniphyllum paxianum with data available.

CAS Number881388-87-0
PubChem CID72994110
IUPAC Namemethyl 2,6-dimethyl-20-oxo-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-17-carboxylate
Molecular FormulaC23H31NO3
Molecular Weight369.5
XLogP2.2
Topological Polar Surface Area46.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity786
SMILES
CC1CN2CC3CCC4=C5C(CC4)C(CC56C3(C2CC1C6=O)C)C(=O)OC
InChI
InChI=1S/C23H31NO3/c1-12-10-24-11-14-6-4-13-5-7-15-17(21(26)27-3)9-23(19(13)15)20(25)16(12)8-18(24)22(14,23)2/h12,14-18H,4-11H2,1-3H3
InChIKey
UMIPHFQOKSWKPK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Daphniyunnine A
CAS: 881388-87-0
CID: 72994110
Formula: C23H31NO3
MW: 369.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight369.5
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass369.23039385
Monoisotopic Mass369.23039385
Topological Polar Surface Area46.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity786
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TN3769Daphniyunnine A
GTR19181733Daphniyunnine B

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