Molecule

ID:2897

General Information
Structure
Molecular Formula
C₃₁H₃₇NO₁₁
Molecular Mass
599.62558
Exact Mass
599.23666101
Charge
0
InChI
InChI=1S/C31H37NO11/c1-7-31(39)12-17(43-18-11-15(32(3)4)25(33)13(2)42-18)20-21(24(31)30(38)41-6)29(37)22-23(28(20)36)27(35)19-14(26(22)34)9-8-10-16(19)40-5/h8-10,13,15,17-18,24-25,33,36-37,39H,7,11-12H2,1-6H3/t13-,15-,17-,18+,24+,25-,31+/m0/s1
InChIKey
XSSVYBYWQBNYOH-AEBUBZPMSA-N
Canonic Smiles
COC(=O)[C@H]1c2c([C@H](C[C@]1(O)CC)O[C@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2
Isomeric Smiles
CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H]([C@@H](O)[C@H](C)O2)N(C)C)c2c(O)c3c(C(=O)c4cccc(OC)c4C3=O)c(O)c2[C@@H]1C(=O)OC
Calculated Properties
JChem
Acid pKa
9.217209
H Acceptors
11
H Donor
4
LogD (pH = 5.5)
0.64000094
LogD (pH = 7.4)
2.3981757
Log P
3.1057742
Molar Refractivity
153.3025
Polarizability
60.072453
Polar Surface Area
172.29
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.22
LOG S
-3.14
Solubility (Water)
4.31e-01 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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