Molecule

ID:125185

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₅IO
Molecular Mass
512.55007
Exact Mass
512.25151406
Charge
0
InChI
InChI=1S/C27H45IO/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,29H,5-7,9-17H2,1-4H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1
InChIKey
FIOAEFCJGZJUPW-FTLVODPJSA-N
Canonic Smiles
IC[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)O
Isomeric Smiles
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CI)[C@H]3CC[C@]12C
Calculated Properties
JChem
Acid pKa
18.204245
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
7.8024826
LogD (pH = 7.4)
7.8024826
Log P
7.8024826
Molar Refractivity
133.6744
Polarizability
52.6764
Polar Surface Area
20.23
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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