Molecule

ID:349

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₄O₁₃
Molecular Mass
602.58316
Exact Mass
602.19994115
Charge
0
InChI
InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t5-,6+,7?,8?,9-,13-,14-,15+;6?,7-,8?,9?,10+,13+,14+,15-/m10/s1
InChIKey
VJKUPQSHOVKBCO-ZTYBEOBUSA-N
Canonic Smiles
CC(=C)[C@@H]1C2OC(=O)C1[C@]1([C@]3([C@@H]2OC(=O)[C@]23C(C1)O2)C)O.O=C1OC2[C@H](C1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C
Isomeric Smiles
O1[C@@]23[C@]4([C@@](O)(C[C@@H]12)C1[C@@H](C(OC1=O)[C@H]4OC3=O)C(O)(C)C)C.O1[C@@]23[C@]4([C@@](O)(CC12)C1[C@@H](C(OC1=O)[C@H]4OC3=O)C(=C)C)C
Calculated Properties
JChem
Acid pKa
13.596322
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.0787522
LogD (pH = 7.4)
-1.0787524
Log P
-1.0787522
Molar Refractivity
68.2899
Polarizability
28.414474
Polar Surface Area
105.59
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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