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3-Deoxy-delta3-diosgenin

CAT: 0572-TRC-D456015-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D456015-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1672-65-7
Hazard Statement
No Data Available
Smiles
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C=CCC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C
Molecular Formula
C27 H40 O2
Molecular Weight
396.605
InChI
InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17-,18+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
Additionnal Information
IUPAC name: (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-oxane]
Shipping Conditions
Room Temperature

Chemical Information

Diosgenin,dehydro
CAS Number1672-65-7
PubChem CID587211
IUPAC Name5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-oxane]
Molecular FormulaC27H40O2
Molecular Weight396.6
XLogP6.9
Topological Polar Surface Area18.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count29
Formal Charge0
Complexity754
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC=C6)C)C)C)OC1
InChI
InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3
InChIKey
YEQBGJNMHDZXRG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diosgenin,dehydro
CAS: 1672-65-7
CID: 587211
Formula: C27H40O2
MW: 396.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.6
XLogP36.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass396.302830514
Monoisotopic Mass396.302830514
Topological Polar Surface Area18.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity754
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count10
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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