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16-Methyl-16-dehydropregnenolone

CAT: 0926-FM66810-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0926-FM66810-01Size:5 g
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CAS Number
1808-63-5
Synonyms
5,16-Pregnadien-16-methyl-3beta-ol-20-one
MDL Number
MFCD00051129
Smiles
CC1=C ([C@]2 (CC[C@H]3[C@H] ([C@@H]2C1) CC=C4[C@@]3 (CC[C@@H] (C4) O) C) C) C (=O) C
Molecular Formula
C22H32O2
Molecular Weight
328.49 g/mol
Controlled
No

Chemical Information

3beta-Hydroxy-16-methylpregna-5,16-dien-20-one
CAS Number1808-63-5
PubChem CID102166
IUPAC Name1-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Molecular FormulaC22H32O2
Molecular Weight328.5
XLogP3.8
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity642
SMILES
CC1=C([C@]2(CC[C@H]3[C@H]([C@@H]2C1)CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=O)C
InChI
InChI=1S/C22H32O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h5,16-19,24H,6-12H2,1-4H3/t16-,17+,18-,19-,21-,22-/m0/s1
InChIKey
WYOKDIKHIXWWOC-LXIBVNSESA-N
Chemical Structure
2D Structure
2D structure of 3beta-Hydroxy-16-methylpregna-5,16-dien-20-one
CAS: 1808-63-5
CID: 102166
Formula: C22H32O2
MW: 328.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight328.5
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass328.240230259
Monoisotopic Mass328.240230259
Topological Polar Surface Area37.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity642
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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