Molecule

ID:125297

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₆O₃
Molecular Mass
418.65234
Exact Mass
418.34469533
Charge
0
InChI
InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24?,25-,26-,27+/m0/s1
InChIKey
ISBSSBGEYIBVTO-SDRJTJMFSA-N
Canonic Smiles
CC(CCC(C([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)(O)C)O)C
Isomeric Smiles
OC(CCC(C)C)C(O)(C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C(=CC3)C[C@@H](O)CC1)C
Calculated Properties
JChem
Acid pKa
13.605227
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
4.7227783
LogD (pH = 7.4)
4.722778
Log P
4.7227783
Molar Refractivity
123.6601
Polarizability
49.16483
Polar Surface Area
60.69
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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