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AND-017

CAT: 0804-HY-W419140-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W419140-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AND-017 is an important intermediate for Rocuronium Bromide.
CAS Number
159325-45-8
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
99.85
Smiles
C[C@]1([C@](CC2N3CCCC3)([H])[C@]4([H])CCC5CC6C(O6)C[C@]5(C)[C@@]4([H])CC1)C2=O
Molecular Formula
C23H35NO2
Molecular Weight
357.53
Precautions
H302, H315, H319, H335
References & Citations
[1]Gu, et al. A kind of synthetic method of-2 alpha-epoxy-17 -one of 16 beta-tetrahydro pyrrole radicals androstane. CN109053855A. China. 2018-10-08.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

(2a,3a,5a,16b)-2,3-Epoxy-16-(1-pyrrolidinyl)androstan-17-one
CAS Number159325-45-8
PubChem CID16063837
IUPAC Name(1S,2S,4R,6S,8S,11R,12S,14S,16S)-2,16-dimethyl-14-pyrrolidin-1-yl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one
Molecular FormulaC23H35NO2
Molecular Weight357.5
XLogP4.5
Topological Polar Surface Area32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count26
Formal Charge0
Complexity628
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2=O)N4CCCC4)CC[C@@H]5[C@@]3(C[C@@H]6[C@H](C5)O6)C
InChI
InChI=1S/C23H35NO2/c1-22-8-7-16-15(6-5-14-11-19-20(26-19)13-23(14,16)2)17(22)12-18(21(22)25)24-9-3-4-10-24/h14-20H,3-13H2,1-2H3/t14-,15+,16-,17-,18-,19-,20+,22-,23-/m0/s1
InChIKey
ZZMJTNMGPPBIOY-CLGWBQSRSA-N
Chemical Structure
2D Structure
2D structure of (2a,3a,5a,16b)-2,3-Epoxy-16-(1-pyrrolidinyl)androstan-17-one
CAS: 159325-45-8
CID: 16063837
Formula: C23H35NO2
MW: 357.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight357.5
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass357.266779359
Monoisotopic Mass357.266779359
Topological Polar Surface Area32.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity628
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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