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CAT: 0127-BUP20083-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20083-05Size:100 mg
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CAS Number
1318265-18-7
Synonyms
17ß-HSD1-IN-2
Purity
=98%
Smiles
C(CCCCCCCCS(CCCC(C(F)(F)F)(F)F)(=O)=O)[C@H]1[C@@]2([C@@](C=3C(C1)=CC(O)=CC3)(CC[C@@]4(C)[C@]2(CC[C@@H]4O)[H])[H])[H]

Chemical Information

17|A-Hsd1-IN-2
CAS Number1318265-18-7
PubChem CID53494954
IUPAC Name3-[[(8R,9S,13S,14S,16R,17S)-3-(2-bromoethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
Molecular FormulaC28H34BrNO2
Molecular Weight496.5
XLogP6
Topological Polar Surface Area63.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity684
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)CC4=CC(=CC=C4)C(=O)N)CCC5=C3C=CC(=C5)CCBr
InChI
InChI=1S/C28H34BrNO2/c1-28-11-9-23-22-7-5-17(10-12-29)13-19(22)6-8-24(23)25(28)16-21(26(28)31)15-18-3-2-4-20(14-18)27(30)32/h2-5,7,13-14,21,23-26,31H,6,8-12,15-16H2,1H3,(H2,30,32)/t21-,23+,24+,25-,26-,28-/m0/s1
InChIKey
LSFSILMVQQMGRP-OPRSCSRJSA-N
Chemical Structure
2D Structure
2D structure of 17|A-Hsd1-IN-2
CAS: 1318265-18-7
CID: 53494954
Formula: C28H34BrNO2
MW: 496.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight496.5
XLogP36
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass495.17729
Monoisotopic Mass495.17729
Topological Polar Surface Area63.3 Ų
Heavy Atom Count32
Formal Charge0
Complexity684
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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