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3,24-Diepicastasterone

CAT: 0572-TRC-D441845-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D441845-100MGSize:100 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
121468-16-4
Hazard Statement
No Data Available
Smiles
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
Molecular Formula
C28 H48 O5
Molecular Weight
464.678
InChI
InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,23-,24-,25-,26-,27-,28-/m1/s1
Additionnal Information
IUPAC name: (2R,3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Shipping Conditions
Room Temperature

Chemical Information

3,24-Diepicastasterone
CAS Number121468-16-4
PubChem CID10961603
IUPAC Name(2R,3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Molecular FormulaC28H48O5
Molecular Weight464.7
XLogP4.7
Topological Polar Surface Area98
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity738
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@@H](C4)O)O)C)C)[C@H]([C@@H]([C@H](C)C(C)C)O)O
InChI
InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,23-,24-,25-,26-,27-,28-/m1/s1
InChIKey
VYUIKSFYFRVQLF-ZTLCDWFCSA-N
Chemical Structure
2D Structure
2D structure of 3,24-Diepicastasterone
CAS: 121468-16-4
CID: 10961603
Formula: C28H48O5
MW: 464.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.7
XLogP34.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass464.35017463
Monoisotopic Mass464.35017463
Topological Polar Surface Area98 Ų
Heavy Atom Count33
Formal Charge0
Complexity738
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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