Molecule

ID:125680

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₅NO₄
Molecular Mass
437.5711
Exact Mass
437.25660861
Charge
0
InChI
InChI=1S/C27H35NO4/c1-5-9-24(3,30)19-16-25-10-11-27(19,31-4)23-26(25)12-14-28(13-6-2)20(25)15-17-7-8-18(29)22(32-23)21(17)26/h6-8,10-11,19-20,23,29-30H,2,5,9,12-16H2,1,3-4H3/t19-,20-,23-,24+,25-,26+,27-/m1/s1
InChIKey
OSQIRUUENNTOQL-GCZKJHQNSA-N
Canonic Smiles
C=CCN1CC[C@]23[C@]45[C@H]1Cc1c2c(O[C@H]3[C@@](C=C4)([C@H](C5)C(CCC)(O)C)OC)c(cc1)O
Isomeric Smiles
CC(O)(CCC)[C@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(C[C@H]2N(CC[C@@]315)CC=C)ccc4O
Calculated Properties
JChem
Acid pKa
7.4651
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.6372025
LogD (pH = 7.4)
2.1678207
Log P
2.4868436
Molar Refractivity
125.6769
Polarizability
48.83395
Polar Surface Area
62.16
Rotatable Bonds
6
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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