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Org 31806

CAT: 0013-GTR19208229-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208229-02Size:50 mg
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Description
Org 31806
CAS Number
123916-70-1
Smiles
C[C@@]12[C@@]3 (CC[C@]1 ([C@]4 (C ([C@H] (C2) C5=CC=C (N (C) C) C=C5) =C6C (C[C@@H]4C) =CC (=O) CC6) [H]) [H]) CCCO3
Molecular Formula
C30H39NO2
Molecular Weight
445.64
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Org 31806

structure given in first source; progestational hormone antagonist

CAS Number123916-70-1
PubChem CID164147
IUPAC Name(7S,8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-7,13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
Molecular FormulaC30H39NO2
Molecular Weight445.6
XLogP4.5
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity878
SMILES
C[C@H]1CC2=CC(=O)CCC2=C3[C@@H]1[C@@H]4CC[C@]5([C@]4(C[C@@H]3C6=CC=C(C=C6)N(C)C)C)CCCO5
InChI
InChI=1S/C30H39NO2/c1-19-16-21-17-23(32)10-11-24(21)28-25(20-6-8-22(9-7-20)31(3)4)18-29(2)26(27(19)28)12-14-30(29)13-5-15-33-30/h6-9,17,19,25-27H,5,10-16,18H2,1-4H3/t19-,25+,26-,27-,29-,30-/m0/s1
InChIKey
WFPOBMHQGIPWFB-GCLUAJDJSA-N
Chemical Structure
2D Structure
2D structure of Org 31806
CAS: 123916-70-1
CID: 164147
Formula: C30H39NO2
MW: 445.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.6
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass445.298079487
Monoisotopic Mass445.298079487
Topological Polar Surface Area29.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity878
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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