Molecule

ID:3327

General Information
Structure
Molecular Formula
C₂₃H₃₄O₅
Molecular Mass
390.51306
Exact Mass
390.24062419
Charge
0
InChI
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16+,17+,18-,19+,21-,22-,23+/m0/s1
InChIKey
SHIBSTMRCDJXLN-VXSBHOQESA-N
Canonic Smiles
O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C
Isomeric Smiles
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@@]12O)C1=CC(=O)OC1
Calculated Properties
JChem
Acid pKa
7.1511164
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.8269637
LogD (pH = 7.4)
1.3943652
Log P
1.8365436
Molar Refractivity
105.1561
Polarizability
41.84968
Polar Surface Area
86.99
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.6
LOG S
-3.79
Solubility (Water)
6.32e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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