Molecule

ID:104164

General Information
Structure
MolImage
Molecular Formula
C₃₄H₄₈Na₂O₇
Molecular Mass
614.72026
Exact Mass
614.31954244
Charge
0
InChI
InChI=1S/C34H50O7.2Na/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);;/q;2*+1/p-2/t21-,23-,24-,27+,30+,31-,32-,33+,34+;;/m0../s1
InChIKey
BQENDLAVTKRQMS-SBBGFIFASA-L
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-].[Na+].[Na+]
Isomeric Smiles
CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)[O-])[C@@]2(C)CC[C@@H]1OC(=O)CCC(=O)[O-].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
4.040276
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
3.942621
LogD (pH = 7.4)
0.45077795
Log P
6.297316
Molar Refractivity
175.9875
Polarizability
61.127056
Polar Surface Area
123.63
Rotatable Bonds
6
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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