Molecule

ID:1333

General Information
Structure
Molecular Formula
C₂₆H₃₅NO₄
Molecular Mass
425.5604
Exact Mass
425.25660861
Charge
0
InChI
InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18?,19-,22?,24-,25+,26?/m1/s1
InChIKey
OIJXLIIMXHRJJH-USQHPYHMSA-N
Canonic Smiles
COC12CC[C@]3(CC1C(O)(C)C)[C@@]14C2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O
Isomeric Smiles
O1C2[C@]34[C@@]5([C@H](N(CC3)CC3CC3)Cc3c4c1c(O)cc3)CC(C2(OC)CC5)C(O)(C)C
Calculated Properties
JChem
Acid pKa
10.41544
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.6781455
LogD (pH = 7.4)
0.34461454
Log P
2.2844017
Molar Refractivity
118.3686
Polarizability
46.749737
Polar Surface Area
62.16
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.52
LOG S
-3.61
Solubility (Water)
1.04e-01 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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