Molecule

ID:119609

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₈O₃
Molecular Mass
456.70032
Exact Mass
456.3603454
Charge
0
InChI
InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21?,22?,23+,27-,28+,29+,30-/m0/s1
InChIKey
MIJYXULNPSFWEK-MTGKVMAVSA-N
Canonic Smiles
O[C@@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C
Isomeric Smiles
[C@]12(C(=CCC3[C@]1(CCC1[C@@]3(CC[C@H](C1(C)C)O)C)C)[C@H]1[C@@](C(=O)O)(CC2)CCC(C1)(C)C)C
Calculated Properties
JChem
Acid pKa
4.7442603
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
5.7696033
LogD (pH = 7.4)
3.992649
Log P
6.5948334
Molar Refractivity
133.6245
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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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