alpha-D-Glucopyranoside, beta-D-fructofuranosyl, diacetate hexakis(2-methylpropanoate)
| Common Name: |
alpha-D-Glucopyranoside, beta-D-fructofuranosyl, diacetate hexakis(2-methylpropanoate) |
| IUPAC Name: |
[(2S,3S,4R,5R)-5-(acetyloxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate |
| Molecular Formula: |
C18H30O13 |
| SMILES: |
CC(C)C(=O)OC[C@@]1([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C |
| Inchi: |
1S/C40H62O19/c1-18(2)33(43)51-17-40(32(57-38(48)23(11)12)29(54-35(45)20(5)6)27(58-40)16-50-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1 |
| Inchi Key: |
ZNEBZIJCDDCNRC-SWTLDUCYSA-N |
| Cas No: |
27216-37-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
4 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
111.04 |
| Mass (g/mol) |
846.389 |
| Molar Refractivity |
11.56 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
2 |
| TPSA |
40.13 |
| Hetero Atoms |
13 |
| Heavy Atoms |
5 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
-3.618 |
| iLOGP |
0.00 |
| XLOGP3 |
-0.21 |
| WLOGP |
-1.24 |
| MLOGP |
-0.49 |
| ESOL Log S |
-0.40 |
| ESOL Solubility (mg/ml) |
44.6 |
| ESOL Solubility (mol/l) |
0.402 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.18 |
| Ali Solubility (mg/ml) |
74 |
| Ali Solubility (mol/l) |
0.67 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
0.53 |
| Silicos-IT Solubility (mg/ml) |
380 |
| Silicos-IT Solubility (mol/l) |
3.42 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.13 |
| Bioavailability Score |
0.85 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.649 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.288 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
