Molecule

ID:3665

General Information
Structure
MolImage
Molecular Formula
C₂₈H₄₄O
Molecular Mass
396.64836
Exact Mass
396.33921603
Charge
0
InChI
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22+,24+,25+,26-,27+,28+/m1/s1
InChIKey
DNVPQKQSNYMLRS-SOWFXMKYSA-N
Canonic Smiles
O[C@H]1CC[C@]2(C(=CC=C3[C@H]2CC[C@@]2([C@H]3CC[C@H]2[C@@H](/C=C/[C@H](C(C)C)C)C)C)C1)C
Isomeric Smiles
CC(C)[C@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C
Calculated Properties
JChem
Acid pKa
18.270805
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
6.6324067
LogD (pH = 7.4)
6.632407
Log P
6.632407
Molar Refractivity
127.1317
Polarizability
49.356697
Polar Surface Area
20.23
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
7.39
LOG S
-6.41
Solubility (Water)
1.56e-04 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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