Molecule

ID:2073

General Information
Structure
MolImage
Molecular Formula
C₃₄H₅₀O₇
Molecular Mass
570.7566
Exact Mass
570.35565394
Charge
0
InChI
InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23+,24+,27-,30-,31+,32+,33+,34+/m0/s1
InChIKey
OBZHEBDUNPOCJG-SZTGPWMUSA-N
Canonic Smiles
O=C(O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@@]1([C@H]2C(=O)C=C2[C@@]1(C)CC[C@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C)C)CCC(=O)O
Isomeric Smiles
CC1(C)[C@@H](CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(CC[C@@]3(C)CC[C@@]12C)C(=O)O)OC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.040276
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.942621
LogD (pH = 7.4)
0.45077795
Log P
6.297316
Molar Refractivity
154.3133
Polarizability
61.350376
Polar Surface Area
117.97
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.46
LOG S
-5.89
Solubility (Water)
7.38e-04 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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