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16alpha-Hydroxyprostanozol-17-ketone

CAT: 0572-TRC-H952775-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H952775-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
129545-97-7
Hazard Statement
No Data Available
Smiles
C[C@]12Cc3c[nH]nc3CC1CCC4C2CC[C@@]5(C)C4C[C@@H](O)C5=O
Molecular Formula
C20 H28 N2 O2
Molecular Weight
328.449
InChI
InChI=1S/C20H28N2O2/c1-19-6-5-14-13(15(19)8-17(23)18(19)24)4-3-12-7-16-11(10-21-22-16)9-20(12,14)2/h10,12-15,17,23H,3-9H2,1-2H3,(H,21,22)/t12?,13?,14?,15?,17-,19+,20+/m1/s1
Additionnal Information
IUPAC name: (2S,16R,18S)-16-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-one
Shipping Conditions
Room Temperature

Chemical Information

16alpha-Hydroxyprostanozol-17-ketone
CAS Number129545-97-7
PubChem CID131846576
IUPAC Name(1S,2S,10S,13R,14S,16R,18S)-16-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-one
Molecular FormulaC20H28N2O2
Molecular Weight328.4
XLogP3.4
Topological Polar Surface Area66
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count24
Formal Charge0
Complexity566
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C
InChI
InChI=1S/C20H28N2O2/c1-19-6-5-14-13(15(19)8-17(23)18(19)24)4-3-12-7-16-11(10-21-22-16)9-20(12,14)2/h10,12-15,17,23H,3-9H2,1-2H3,(H,21,22)/t12-,13+,14-,15-,17+,19-,20-/m0/s1
InChIKey
XEZYHVXTCLARCD-QAZQDLNBSA-N
Chemical Structure
2D Structure
2D structure of 16alpha-Hydroxyprostanozol-17-ketone
CAS: 129545-97-7
CID: 131846576
Formula: C20H28N2O2
MW: 328.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight328.4
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass328.215078140
Monoisotopic Mass328.215078140
Topological Polar Surface Area66 Ų
Heavy Atom Count24
Formal Charge0
Complexity566
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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