Molecule

ID:72701

General Information
Structure
MolImage
Molecular Formula
C₄₅H₇₄O₁₁
Molecular Mass
791.06246
Exact Mass
790.52311319
Charge
0
InChI
InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13-,17-15-,21-18+/t25-,26-,27+,28+,29?,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m0/s1
InChIKey
MNULEGDCPYONBU-WFTQPAASSA-N
Canonic Smiles
CC[C@@H]1/C=C\C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@H]([C@@H]([C@H](/C=C/C(=O)O[C@@H]2C([C@H](CC1)O[C@]1(CC[C@@H]([C@@H](O1)C[C@H](O)C)C)[C@H]2C)C)C)O)C
Isomeric Smiles
C1C[C@]2(O[C@H]([C@H]1C)C[C@@H](C)O)[C@H]([C@H]1C([C@@H](O2)CC[C@@H](/C=C\C=C/C[C@H]([C@@H]([C@@](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O)C)C)O)C)(C)O)O)C)CC)C)C
Calculated Properties
JChem
Acid pKa
12.26453
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
7.4476266
LogD (pH = 7.4)
7.447621
Log P
7.4476266
Molar Refractivity
219.2278
Polarizability
86.11735
Polar Surface Area
180.05
Rotatable Bonds
3
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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