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Iso propyl ether aberaterone

CAT: 0926-JZD71915-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0926-JZD71915-01Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2484719-15-3
Smiles
CC (C) OC1CCC2 (C3CCC4 (C (C3CC=C2C1) CC=C4C5=CN=CC=C5) C) C
Molecular Formula
C27H37NO
Molecular Weight
391.6 g/mol
Controlled
No

Chemical Information

Abiraterone isopropyl ether
CAS Number2484719-15-3
PubChem CID154731643
IUPAC Name3-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine
Molecular FormulaC27H37NO
Molecular Weight391.6
XLogP6
Topological Polar Surface Area22.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity693
SMILES
CC(C)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4C5=CN=CC=C5)C)C
InChI
InChI=1S/C27H37NO/c1-18(2)29-21-11-13-26(3)20(16-21)7-8-22-24-10-9-23(19-6-5-15-28-17-19)27(24,4)14-12-25(22)26/h5-7,9,15,17-18,21-22,24-25H,8,10-14,16H2,1-4H3/t21-,22-,24-,25-,26-,27+/m0/s1
InChIKey
DORVFIKWPJXVAP-MVVRIGEBSA-N
Chemical Structure
2D Structure
2D structure of Abiraterone isopropyl ether
CAS: 2484719-15-3
CID: 154731643
Formula: C27H37NO
MW: 391.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight391.6
XLogP36
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass391.287514804
Monoisotopic Mass391.287514804
Topological Polar Surface Area22.1 Ų
Heavy Atom Count29
Formal Charge0
Complexity693
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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