Molecule

ID:3350

General Information
Structure
MolImage
Molecular Formula
C₃₀H₅₀O
Molecular Mass
426.7174
Exact Mass
426.38616622
Charge
0
InChI
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29+,30+/m0/s1
InChIKey
CAHGCLMLTWQZNJ-RGEKOYMOSA-N
Canonic Smiles
CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(C)CCC1=C2CC[C@H]2[C@@]1(C)CC[C@H](C2(C)C)O)C)C)C
Isomeric Smiles
C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3
Calculated Properties
JChem
Acid pKa
19.553787
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
7.706672
LogD (pH = 7.4)
7.7066727
Log P
7.7066727
Molar Refractivity
134.5447
Polarizability
53.283455
Polar Surface Area
20.23
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
7.72
LOG S
-6.06
Solubility (Water)
3.76e-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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