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Clematichinenoside C

CAT: 0013-GTR19183826-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19183826-02Size:10 mg
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Description
Clematichinenoside C
CAS Number
177912-24-2
Smiles
C (O[C@@H]1O[C@H] (CO[C@@H]2O[C@H] (CO) [C@@H] (O[C@H]3[C@H] (O) [C@H] (O) [C@@H] (O) [C@H] (C) O3) [C@H] (O) [C@H]2O) [C@@H] (O) [C@H] (O) [C@H]1O) (=O) [C@]45[C@] (C=6[C@@] (C) (CC4) [C@@]7 (C) [C@] (CC6) ([C@]8 (C) [C@@] (CC7) (C (C) (C) [C@@H] (O[C@H]9[C@H] (O[C@H]%10[C@H] (O) [C@H] (O[C@H]%11[C@H] (O) [C@H] (O) [C@H] (O[C@@H]%12O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]%12O) CO%11) [C@@H] (O) [C@H] (C) O%10) [C@@H] (O) [C@@H] (O) CO9) CC8) [H]) [H]) (CC (C) (C) CC5) [H]
Molecular Formula
C70H114O34
Molecular Weight
1499.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Clematichinenoside C

Clematichinenoside C has been reported in Clematis chinensis, Clematis, and Clematis terniflora with data available.

CAS Number177912-24-2
PubChem CID49799271
IUPAC Name[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC70H114O34
Molecular Weight1499.6
XLogP-3.9
Topological Polar Surface Area531
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count34
Rotatable Bond Count18
Heavy Atom Count104
Formal Charge0
Complexity2950
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
InChI
InChI=1S/C70H114O34/c1-26-38(74)44(80)49(85)59(94-26)101-54-32(22-72)97-57(52(88)47(54)83)92-24-33-42(78)46(82)51(87)61(99-33)104-64(90)70-18-16-65(3,4)20-29(70)28-10-11-36-67(7)14-13-37(66(5,6)35(67)12-15-69(36,9)68(28,8)17-19-70)100-63-56(40(76)30(73)23-91-63)103-62-53(89)55(39(75)27(2)95-62)102-58-48(84)43(79)34(25-93-58)98-60-50(86)45(81)41(77)31(21-71)96-60/h10,26-27,29-63,71-89H,11-25H2,1-9H3/t26-,27-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,67-,68+,69+,70-/m0/s1
InChIKey
COIHWEMJSUDENE-AQQAMTNWSA-N
Chemical Structure
2D Structure
2D structure of Clematichinenoside C
CAS: 177912-24-2
CID: 49799271
Formula: C70H114O34
MW: 1499.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1499.6
XLogP3-3.9
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count34
Rotatable Bond Count18
Exact Mass1498.7191507
Monoisotopic Mass1498.7191507
Topological Polar Surface Area531 Ų
Heavy Atom Count104
Formal Charge0
Complexity2950
Isotope Atom Count0
Defined Atom Stereocenter Count41
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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