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Dicirenone

CAT: 0926-RBA02079-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-RBA02079-01Size:1 mg
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CAS Number
41020-79-5
MDL Number
MFCD00867559
Smiles
CC (C) OC (=O) C1CC2=CC (=O) CCC2 (C3C1C4CCC5 (C4 (CC3) C) CCC (=O) O5) C
Molecular Formula
C26H36O5
Molecular Weight
428.6 g/mol
Controlled
No

Chemical Information

Dicirenone

Dicirenone is a steroid lactone.

CAS Number41020-79-5
PubChem CID10387872
IUPAC Namepropan-2-yl (7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
Molecular FormulaC26H36O5
Molecular Weight428.6
XLogP2.8
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity858
SMILES
CC(C)OC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C
InChI
InChI=1S/C26H36O5/c1-15(2)30-23(29)18-14-16-13-17(27)5-9-24(16,3)19-6-10-25(4)20(22(18)19)7-11-26(25)12-8-21(28)31-26/h13,15,18-20,22H,5-12,14H2,1-4H3/t18-,19+,20+,22-,24+,25+,26-/m1/s1
InChIKey
WUVPAYPBMZMHJO-IMNLCBETSA-N
Chemical Structure
2D Structure
2D structure of Dicirenone
CAS: 41020-79-5
CID: 10387872
Formula: C26H36O5
MW: 428.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.6
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass428.25627424
Monoisotopic Mass428.25627424
Topological Polar Surface Area69.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity858
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

Alternative Products

CatalogName
TRC-D437740-100MGDicirenone

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