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PSI 352707-13C,D3

CAT: 0572-TRC-P839647-75MGSize: 75 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P839647-75MGSize:75 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1256490-46-6
Synonyms
PSI 352707-13C,D3
Hazard Statement
No Data Available
Smiles
CCCC(=O)O[C@]1(CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C)C(=O)CO
Molecular Formula
C25 H36 O6
Molecular Weight
432.55
InChI
InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18+,19-,22-,23-,24-,25+/m0/s1
Additionnal Information
IUPAC name: [(8S,9R,10R,11S,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
Shipping Conditions
Room Temperature

Chemical Information

psi 352707-13C,D3
CAS Number1256490-46-6
PubChem CID169445971
IUPAC Name[(8S,9R,10R,11S,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
Molecular FormulaC25H36O6
Molecular Weight432.5
XLogP3.2
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity817
SMILES
CCCC(=O)O[C@]1(CC[C@H]2[C@@]1(C[C@@H]([C@@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO
InChI
InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18+,19-,22-,23-,24-,25+/m0/s1
InChIKey
BMCQMVFGOVHVNG-MGWQFENUSA-N
Chemical Structure
2D Structure
2D structure of psi 352707-13C,D3
CAS: 1256490-46-6
CID: 169445971
Formula: C25H36O6
MW: 432.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.5
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass432.25118886
Monoisotopic Mass432.25118886
Topological Polar Surface Area101 Ų
Heavy Atom Count31
Formal Charge0
Complexity817
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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