Molecule

ID:72965

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₈O₃
Molecular Mass
456.70032
Exact Mass
456.3603454
Charge
0
InChI
InChI=1S/C30H48O3/c1-26(2)16-19-18(20(17-26)25(32)33)10-14-29(6)21(19)8-9-23-28(5)13-12-24(31)27(3,4)22(28)11-15-30(23,29)7/h8,18-20,22-24,31H,9-17H2,1-7H3,(H,32,33)/t18?,19-,20-,22+,23-,24+,28+,29-,30-/m1/s1
InChIKey
AOWMBRPPHGNFDX-HPPBOAITSA-N
Canonic Smiles
OC(=O)[C@@H]1CC(C)(C)C[C@@H]2C1CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C
Isomeric Smiles
C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1C(CC2)[C@@H](CC(C1)(C)C)C(=O)O)C)C)C)(C)C)O
Calculated Properties
JChem
Acid pKa
4.6560044
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
5.4246063
LogD (pH = 7.4)
3.6469674
Log P
6.325838
Molar Refractivity
133.6721
Polarizability
53.23124
Polar Surface Area
57.53
Rotatable Bonds
1
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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