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GypenosideZ-3

CAT: 0931-TN8549-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN8549-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1386988-84-6
Bioactivity
GypenosideZ-3 is a natural product that can be used in related research in the field of life sciences. Its product number is TN8549.
Smiles
C[C@]12[C@@]([C@]3(C)[C@@](CC1)(C(C)(C)[C@@H](O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)CO6)[C@@H](O)CO4)CC3)[H])(CC[C@]7([C@@]2(C)CC[C@@]7([C@@]8(O)C[C@H](C=C(C)C)OC8=O)[H])[H])[H]
Molecular Formula
C46H74O16
Molecular Weight
882
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(3S,5R)-3-hydroxy-3-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one
CAS Number1386988-84-6
PubChem CID60200861
IUPAC Name(3S,5R)-3-hydroxy-3-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one
Molecular FormulaC46H74O16
Molecular Weight883.1
XLogP3.3
Topological Polar Surface Area244
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Heavy Atom Count62
Formal Charge0
Complexity1670
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@]7(C[C@@H](OC7=O)C=C(C)C)O)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O
InChI
InChI=1S/C46H74O16/c1-21(2)17-23-18-46(55,41(54)59-23)25-11-15-44(7)24(25)9-10-29-43(6)14-13-30(42(4,5)28(43)12-16-45(29,44)8)60-40-37(62-39-35(53)33(51)31(49)22(3)58-39)36(27(48)20-57-40)61-38-34(52)32(50)26(47)19-56-38/h17,22-40,47-53,55H,9-16,18-20H2,1-8H3/t22-,23-,24+,25-,26+,27-,28-,29+,30-,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,43-,44+,45+,46-/m0/s1
InChIKey
QQZPCWCERZJGPZ-ROOXJEGASA-N
Chemical Structure
2D Structure
2D structure of (3S,5R)-3-hydroxy-3-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one
CAS: 1386988-84-6
CID: 60200861
Formula: C46H74O16
MW: 883.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight883.1
XLogP33.3
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Exact Mass882.49768627
Monoisotopic Mass882.49768627
Topological Polar Surface Area244 Ų
Heavy Atom Count62
Formal Charge0
Complexity1670
Isotope Atom Count0
Defined Atom Stereocenter Count23
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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