CID 162193563

C48H57BBrO18 — CID 162193563

IUPAC—
SMILESCC(=O)OCC1OC(Oc2ccc(Br)cc2C)C(OC(C)=O)C(C)C1C.COC(=O)c1cccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(C)c2)c1.COC(=O)c1cccc(O[B]O)c1
InChIInChI=1S/C21H24O8.C19H25BrO6.C8H8BO4/c1-11-8-13(12-4-3-5-14(9-12)20(26)27-2)6-7-15(11)28-21-19(25)18(24)17(23)16(10-22)29-21;1-10-8-15(20)6-7-16(10)25-19-18(24-14(5)22)12(3)11(2)17(26-19)9-23-13(4)21;1-12-8(10)6-3-2-4-7(5-6)13-9-11/h3-9,16-19,21-25H,10H2,1-2H3;6-8,11-12,17-19H,9H2,1-5H3;2-5,11H,1H3
InChIKeyNIZKZKVCNQHMDM-UHFFFAOYSA-N
MW1012.68 g/mol
LogP4.63
Rot. Bonds13

About CID 162193563

CID 162193563 (PubChem CID 162193563) has the molecular formula C48H57BBrO18 and a molecular weight of 1012.68 g/mol.

Molecular Properties

Compound NameCID 162193563
PubChem CID162193563
Molecular FormulaC48H57BBrO18
Molecular Weight1012.68 g/mol
Exact Mass1011.28
IUPAC Name—
SMILESCC(=O)OCC1OC(Oc2ccc(Br)cc2C)C(OC(C)=O)C(C)C1C.COC(=O)c1cccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(C)c2)c1.COC(=O)c1cccc(O[B]O)c1
InChIInChI=1S/C21H24O8.C19H25BrO6.C8H8BO4/c1-11-8-13(12-4-3-5-14(9-12)20(26)27-2)6-7-15(11)28-21-19(25)18(24)17(23)16(10-22)29-21;1-10-8-15(20)6-7-16(10)25-19-18(24-14(5)22)12(3)11(2)17(26-19)9-23-13(4)21;1-12-8(10)6-3-2-4-7(5-6)13-9-11/h3-9,16-19,21-25H,10H2,1-2H3;6-8,11-12,17-19H,9H2,1-5H3;2-5,11H,1H3
InChIKeyNIZKZKVCNQHMDM-UHFFFAOYSA-N
XLogP4.63
TPSA252.50 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.68
LogP ≤ 54.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 162193563 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-acetyloxy-6-(4-bromo-2-methylphenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide
CID 159196783
methyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 67111323
[5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane
CID 167582694
methyl 5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-3-carboxylate
CID 130455356
methyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 71074578
methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzoate
CID 85471159
[(3S,4S,6R)-5-acetyloxy-6-(2-chloro-4-iodophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;(2R,4S,5S)-2-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160672652
[3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate
CID 123724386
2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid
CID 78001871
1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 71099149
dimethyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylate
CID 46838770
[(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 163689508

Frequently Asked Questions

What is the IUPAC name of CID 162193563?
The IUPAC name of CID 162193563 (CID 162193563) is not available.
What is the SMILES notation for CID 162193563?
The canonical SMILES for CID 162193563 is CC(=O)OCC1OC(Oc2ccc(Br)cc2C)C(OC(C)=O)C(C)C1C.COC(=O)c1cccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(C)c2)c1.COC(=O)c1cccc(O[B]O)c1.
What is the InChIKey of CID 162193563?
The InChIKey is NIZKZKVCNQHMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O8.C19H25BrO6.C8H8BO4/c1-11-8-13(12-4-3-5-14(9-12)20(26)27-2)6-7-15(11)28-21-19(25)18(24)17(23)16(10-22)29-21;1-10-8-15(20)6-7-16(10)25-19-18(24-14(5)22)12(3)11(2)17(26-19)9-23-13(4)21;1-12-8(10)6-3-2-4-7(5-6)13-9-11/h3-9,16-19,21-25H,10H2,1-2H3;6-8,11-12,17-19H,9H2,1-5H3;2-5,11H,1H3.
What are the key properties of CID 162193563?
CID 162193563 has a molecular weight of 1012.68 g/mol, XLogP of 4.63, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162193563 is sourced from PubChem (CID 162193563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).