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Tubeimoside III

CAT: 1407-AB1483Size: 20 mgDry Ice: NoHazardous: No
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CAT#:1407-AB1483Size:20 mg
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CAS Number
115810-13-4
Purity
98% (HPLC)
Molecular Formula
C64H100O31
Molecular Weight
1365.47

Chemical Information

Tubeimoside III

isolated from Bolbostemma paniculatum; structure given in first source

CAS Number115810-13-4
PubChem CID102004830
IUPAC Name(1R,4S,7S,8S,9R,11S,13S,14S,18S,23S,24R,25R,26S,27S,29R,30S,31S,32R,34R,36R,37S,39R,40R,43R,44R,48S,53R,55S,56R,58S,59R)-7,8,18,24,25,26,30,31,37,53,59-undecahydroxy-32,56-bis(hydroxymethyl)-13,18,39,43,50,50,55,56-octamethyl-58-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5,10,12,15,21,28,33,35,57-decaoxadecacyclo[41.9.3.211,14.123,27.136,40.01,48.04,9.029,34.039,44.047,55]nonapentacont-46-ene-2,16,20-trione
Molecular FormulaC64H100O31
Molecular Weight1365.5
XLogP-3.6
Topological Polar Surface Area486
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count31
Rotatable Bond Count4
Heavy Atom Count95
Formal Charge0
Complexity2800
SMILES
C[C@H]1[C@H]2[C@H]([C@H]([C@@H](O1)O[C@@H]3[C@H]([C@H](CO[C@H]3OC(=O)[C@]45CCC(C[C@H]4C6=CC[C@H]7[C@]([C@@]6(C[C@H]5O)C)(CC[C@@H]8[C@@]7(C[C@@H]([C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)COC(=O)C[C@](CC(=O)O2)(C)O)O)O)O)O)C)C)(C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
InChI
InChI=1S/C64H100O31/c1-25-47-48(91-52-44(79)38(73)29(68)21-85-52)46(81)54(87-25)92-49-39(74)30(69)22-86-55(49)95-57(82)64-14-13-58(2,3)15-27(64)26-9-10-34-60(5)16-28(67)51(61(6,24-66)33(60)11-12-62(34,7)63(26,8)17-35(64)70)94-56-50(43(78)40(75)31(20-65)88-56)93-53-45(80)42(77)41(76)32(89-53)23-84-36(71)18-59(4,83)19-37(72)90-47/h9,25,27-35,38-56,65-70,73-81,83H,10-24H2,1-8H3/t25-,27-,28-,29+,30-,31+,32-,33+,34+,35+,38-,39-,40+,41-,42+,43-,44+,45-,46+,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,59-,60-,61-,62+,63+,64+/m0/s1
InChIKey
MTICHQXHYUJVDV-LLLISOPHSA-N
Chemical Structure
2D Structure
2D structure of Tubeimoside III
CAS: 115810-13-4
CID: 102004830
Formula: C64H100O31
MW: 1365.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1365.5
XLogP3-3.6
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count31
Rotatable Bond Count4
Exact Mass1364.6248564
Monoisotopic Mass1364.6248564
Topological Polar Surface Area486 Ų
Heavy Atom Count95
Formal Charge0
Complexity2800
Isotope Atom Count0
Defined Atom Stereocenter Count35
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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