Molecule

ID:125296

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₄O₇
Molecular Mass
480.63406
Exact Mass
480.30870375
Charge
0
InChI
InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
InChIKey
NKDFYOWSKOHCCO-YPVLXUMRSA-N
Canonic Smiles
O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](CCC(O)(C)C)O)(O)C)C
Isomeric Smiles
O=C1C=C2[C@@H]([C@]3(C[C@H](O)[C@H](O)C[C@@H]13)C)CC[C@]1([C@@]2(O)CC[C@@H]1C(O)(C)[C@H](O)CCC(O)(C)C)C
Calculated Properties
JChem
LogD (pH = 7.4)
0.61
LogD (pH = 5.5)
0.61
Log P
0.61
Rotatable Bonds
5
H Donor
6
H Acceptors
7
Lipinski's Rule of Five
false
Acid pKa
13.26
Polar Surface Area
138.45
Polarizability
53.59
Molar Refractivity
128.88
LOG S
-2.10
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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