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Achyranthoside C

CAT: 0926-TGA00990-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-TGA00990-02Size:25 mg
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CAS Number
168009-90-3
Smiles
CC1 (CCC2 (CCC3 (C (=CCC4C3 (CCC5C4 (CCC (C5 (C) C) OC6C (C (C (C (O6) C (=O) O) O) OC (C (C (=O) O) O) OCC (=O) O) O) C) C) C2C1) C) C (=O) OC7C (C (C (C (O7) CO) O) O) O) C
Molecular Formula
C47H72O20
Molecular Weight
957.1 g/mol
Controlled
No

Chemical Information

Achyranthoside C

See also: Achyranthoside C (annotation moved to).

CAS Number168009-90-3
PubChem CID78172884
IUPAC Name6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid
Molecular FormulaC47H72O20
Molecular Weight957.1
XLogP3.4
Topological Polar Surface Area326
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count20
Rotatable Bond Count14
Heavy Atom Count67
Formal Charge0
Complexity1920
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(C(=O)O)O)OCC(=O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
InChI
InChI=1S/C47H72O20/c1-42(2)14-16-47(41(61)67-39-30(53)29(52)28(51)23(19-48)63-39)17-15-45(6)21(22(47)18-42)8-9-25-44(5)12-11-26(43(3,4)24(44)10-13-46(25,45)7)64-40-32(55)34(31(54)35(66-40)37(59)60)65-38(33(56)36(57)58)62-20-27(49)50/h8,22-26,28-35,38-40,48,51-56H,9-20H2,1-7H3,(H,49,50)(H,57,58)(H,59,60)
InChIKey
GNCYMXULNXKROG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Achyranthoside C
CAS: 168009-90-3
CID: 78172884
Formula: C47H72O20
MW: 957.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight957.1
XLogP33.4
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count20
Rotatable Bond Count14
Exact Mass956.46169468
Monoisotopic Mass956.46169468
Topological Polar Surface Area326 Ų
Heavy Atom Count67
Formal Charge0
Complexity1920
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count20
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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