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7Alpha-Hydroxy-4-cholesten-3-one

CAT: 0572-TRC-H825130-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H825130-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3862-25-7
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Molecular Formula
C27 H44 O2
Molecular Weight
400.64
InChI
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1
Additionnal Information
IUPAC name: (7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

7alpha-Hydroxy-4-cholesten-3-one

7alpha-hydroxycholest-4-en-3-one is a cholestanoid consisting of a cholesterol core having an oxo group at the 3-position, a C=C bond at the 4,5-position and an alpha-hydroxy group at the 7-position. It has a role as a mouse metabolite and a human metabolite. It is a 7alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid and a cholestanoid.

CAS Number3862-25-7
PubChem CID123743
IUPAC Name(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC27H44O2
Molecular Weight400.6
XLogP7.3
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity663
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C
InChI
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey
IOIZWEJGGCZDOL-RQDYSCIWSA-N
Chemical Structure
2D Structure
2D structure of 7alpha-Hydroxy-4-cholesten-3-one
CAS: 3862-25-7
CID: 123743
Formula: C27H44O2
MW: 400.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.6
XLogP37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass400.334130642
Monoisotopic Mass400.334130642
Topological Polar Surface Area37.3 Ų
Heavy Atom Count29
Formal Charge0
Complexity663
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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MBS6063827-017alpha-Hydroxy-4-cholesten-3-one
MBS6073980-017alpha-Hydroxy-4-cholesten-3-one-d7
T10196-017α-Hydroxy-4-cholesten-3-one
BUP00441-017a-Hydroxy-4-cholesten-3-one
FH24258-017b-Hydroxy-4-cholesten-3-one
sc-2106567β-Hydroxy-4-cholesten-3-one
FH58232-017-Hydroxy-4-cholesten-3-one-D7
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