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BSH-IN-1

CAT: 0607-BA1303-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA1303-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2553217-91-5
Form
A solid
Molecular Formula
C25H41FO3
Molecular Weight
408.59
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Bsh-IN-1
CAS Number2553217-91-5
PubChem CID145713829
IUPAC Name(5R)-5-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-fluorohexan-2-one
Molecular FormulaC25H41FO3
Molecular Weight408.6
XLogP5.5
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity623
SMILES
C[C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C25H41FO3/c1-15(4-5-18(28)14-26)19-6-7-20-23-21(9-11-25(19,20)3)24(2)10-8-17(27)12-16(24)13-22(23)29/h15-17,19-23,27,29H,4-14H2,1-3H3/t15-,16+,17-,19-,20+,21+,22-,23+,24+,25-/m1/s1
InChIKey
XDVGNIBMZHDZLL-GDQMVUAZSA-N
Chemical Structure
2D Structure
2D structure of Bsh-IN-1
CAS: 2553217-91-5
CID: 145713829
Formula: C25H41FO3
MW: 408.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.6
XLogP35.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass408.30397333
Monoisotopic Mass408.30397333
Topological Polar Surface Area57.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity623
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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