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CAT: 0572-TRC-O616100-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-O616100-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
77546-65-7
Hazard Statement
No Data Available
Smiles
C\C(=C/1\CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)\C(=O)O
Molecular Formula
C22 H28 O3
Molecular Weight
340.456
InChI
InChI=1S/C22H28O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h8,10,12,16,18-19H,4-7,9,11H2,1-3H3,(H,24,25)/b17-13+/t16-,18-,19-,21-,22+/m0/s1
Additionnal Information
IUPAC name: (2E)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoic acid
Shipping Conditions
Room Temperature

Chemical Information

(2E)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoic acid
CAS Number77546-65-7
PubChem CID88765683
IUPAC Name(2E)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoic acid
Molecular FormulaC22H28O3
Molecular Weight340.5
XLogP4.4
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count25
Formal Charge0
Complexity740
SMILES
C/C(=C\1/CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)/C(=O)O
InChI
InChI=1S/C22H28O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h8,10,12,16,18-19H,4-7,9,11H2,1-3H3,(H,24,25)/b17-13+/t16-,18-,19-,21-,22+/m0/s1
InChIKey
JJVWWLILUCSYPJ-JCEQKDGOSA-N
Chemical Structure
2D Structure
2D structure of (2E)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoic acid
CAS: 77546-65-7
CID: 88765683
Formula: C22H28O3
MW: 340.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight340.5
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass340.20384475
Monoisotopic Mass340.20384475
Topological Polar Surface Area54.4 Ų
Heavy Atom Count25
Formal Charge0
Complexity740
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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