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5alpha-Estrane-3beta,17alpha-diol

CAT: 0572-TRC-E888890-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E888890-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
93602-55-2
Synonyms
(3beta,5alpha,17alpha)-Estrane-3,17-diol; 5alpha-Estrane-3beta,17alpha-diol
Hazard Statement
Causes skin irritation
Smiles
C[C@]12CC[C@@H]3[C@H]4CC[C@H](O)C[C@@H]4CC[C@H]3[C@@H]1CC[C@H]2O
Molecular Formula
C18 H30 O2
Molecular Weight
278.43
InChI
InChI=1S/C18H30O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-17,19-20H,2-10H2,1H3/t11-,12-,13-,14+,15+,16-,17+,18-/m0/s1
Additionnal Information
IUPAC name: (3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

5a-Estrane-3b,17a-diol
CAS Number93602-55-2
PubChem CID9835367
IUPAC Name(3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular FormulaC18H30O2
Molecular Weight278.4
XLogP3.8
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count20
Formal Charge0
Complexity382
SMILES
C[C@]12CC[C@@H]3[C@H]4CC[C@@H](C[C@@H]4CC[C@H]3[C@@H]1CC[C@H]2O)O
InChI
InChI=1S/C18H30O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-17,19-20H,2-10H2,1H3/t11-,12-,13-,14+,15+,16-,17+,18-/m0/s1
InChIKey
QNKATSBSLLYTMH-ICDRHKIBSA-N
Chemical Structure
2D Structure
2D structure of 5a-Estrane-3b,17a-diol
CAS: 93602-55-2
CID: 9835367
Formula: C18H30O2
MW: 278.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight278.4
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass278.224580195
Monoisotopic Mass278.224580195
Topological Polar Surface Area40.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity382
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS6058450-015alpha-Estrane-3alpha,17alpha-diol-d5
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UAA76769-015Beta-Androstane-3beta,17alpha-diol
GBA65850-0117Alpha-Ethyl-5beta-estrane-3alpha,17beta-diol
CS-O-637635alpha-pregnan-3beta 20alpha-diol sulfate-d5
W-105485-01(3beta,5alpha,17beta) -Androstane-3,17-diol
MBS3844568-015alpha-Pregnane-3beta, 6alpha-diol-20-one
MBS57542345alpha-Pregnane-3beta,6alpha-diol-20-one
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