OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Erythromycin Stearate

Odors

No information available

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Erythromycin Stearate
IUPAC Name: (3S,5R,6S,7S,9S,12S,13R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;octadecanoic acid
Molecular Formula: C55H103NO15
SMILES: CCCCCCCCCCCCCCCCCC(=O)O.CCC1[C@]([C@H](C(C(=O)[C@H](C[C@]([C@H]([C@@H](C([C@@H](C(=O)O1)C)O[C@@H]2C[C@]([C@@H]([C@H](O2)C)O)(C)OC)C)O[C@@H]3[C@H]([C@@H](C[C@@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
Inchi: 1S/C37H67NO13.C18H36O2/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;2-17H2,1H3,(H,19,20)/t18-,19-,20?,21+,22-,23+,24+,25?,26+,28-,29?,30-,31+,32-,34+,35-,36-,37-;/m0./s1
Inchi Key: YAVZHCFFUATPRK-AZKQXTGOSA-N
Cas No: 643-22-1

Functional Group

Drug Likeness

Name Value
Lipinski Violations 3
Ghose Violations 4
Veber Violations 2
Egan Violations 2
Muegge Violations 6

Cross References

PubChem: 133126689
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 1018.40
Mass (g/mol) 1017.733
Molar Refractivity 279.77
Net Charge
HBD 6
HBA 16
Rt Bonds 23
Rings
TPSA 231.21
Hetero Atoms
Heavy Atoms 71
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 0.95
LogP
iLOGP 12.56
XLOGP3 8.98
WLOGP 8.12
MLOGP 1.44
ESOL Log S -10.29
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Insoluble
Ali Log S -13.73
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Insoluble
Silicos-IT LogSw -2.41
Silicos-IT Solubility (mg/ml) 3.95
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -6.14
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 1.026
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.271
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 0
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0