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OP-3633

CAT: 0013-GTR19203879-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203879-03Size:100 mg
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Description
OP-3633
CAS Number
2102494-14-2
Field of Research
Metabolism Research
Smiles
C[C@@]12[C@@]3 ([C@] ([C@]4 ([C@] (C) (C[C@@]3 (C5=CC=C (N (C) C) C=C5) [H]) [C@@] (C#CC) (O) CC4) [H]) (CCC1=CC (=O) CC2) [H]) [H]
Molecular Formula
C30H39NO2
Molecular Weight
445.64
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 138911324
CAS Number2102494-14-2
PubChem CID138911324
IUPAC Name(8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Molecular FormulaC30H39NO2
Molecular Weight445.6
XLogP5.1
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity899
SMILES
CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C5=CC=C(C=C5)N(C)C)C)O
InChI
InChI=1S/C30H39NO2/c1-6-15-30(33)17-14-26-24-12-9-21-18-23(32)13-16-28(21,2)27(24)25(19-29(26,30)3)20-7-10-22(11-8-20)31(4)5/h7-8,10-11,18,24-27,33H,9,12-14,16-17,19H2,1-5H3/t24-,25+,26-,27+,28-,29-,30-/m0/s1
InChIKey
LJUSMSPTDKGAFT-LMNHVJTASA-N
Chemical Structure
2D Structure
2D structure of CID 138911324
CAS: 2102494-14-2
CID: 138911324
Formula: C30H39NO2
MW: 445.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.6
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass445.298079487
Monoisotopic Mass445.298079487
Topological Polar Surface Area40.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity899
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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