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Telapristone Acetate

CAT: 0572-TRC-T291665-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T291665-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
198414-31-2
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
COCC(=O)[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C)OC(=O)C
Molecular Formula
C31 H39 N O5
Molecular Weight
505.645
InChI
InChI=1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3/t25-,26+,27-,30-,31-/m0/s1
Additionnal Information
IUPAC name: [(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Telapristone Acetate

Telapristone acetate is a steroid ester.

CAS Number198414-31-2
PubChem CID9806190
IUPAC Name[(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
Molecular FormulaC31H39NO5
Molecular Weight505.6
XLogP3.4
Topological Polar Surface Area72.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity1020
SMILES
CC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)C(=O)COC
InChI
InChI=1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3/t25-,26+,27-,30-,31-/m0/s1
InChIKey
JVBGZFRPTRKSBB-MJBQOYBXSA-N
Chemical Structure
2D Structure
2D structure of Telapristone Acetate
CAS: 198414-31-2
CID: 9806190
Formula: C31H39NO5
MW: 505.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight505.6
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass505.28282334
Monoisotopic Mass505.28282334
Topological Polar Surface Area72.9 Ų
Heavy Atom Count37
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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