CID 162946184

C59H82O19 — CID 162946184

IUPAC—
SMILESC=C1CC2CC3C4CC(CCC1O2)OC(CC1OC2CC5OC6(CC5OC2C(C)C1OC(=O)CC1CCC2OC5C7OC38CC7OC5C(O8)C2O1)CC1OC2(CC(C)C3CC(C(O)CC(O)CO)OC3O2)CC(C)C1O6)C4=C
InChIInChI=1S/C59H82O19/c1-24-10-32-13-35-34-12-30(6-8-37(24)65-32)64-39(27(34)4)16-42-50(72-47(63)14-31-7-9-38-51(66-31)55-54-53(68-38)52-45(70-54)22-59(35,76-52)77-55)28(5)49-43(67-42)17-41-44(69-49)20-58(73-41)21-46-48(75-58)26(3)19-57(74-46)18-25(2)33-15-40(71-56(33)78-57)36(62)11-29(61)23-60/h25-26,28-46,48-56,60-62H,1,4,6-23H2,2-3,5H3
InChIKeyZBLLGPUWGCOJNG-UHFFFAOYSA-N
MW1095.29 g/mol
LogP4.35
Rot. Bonds4

About CID 162946184

CID 162946184 (PubChem CID 162946184) has the molecular formula C59H82O19 and a molecular weight of 1095.29 g/mol.

Molecular Properties

Compound NameCID 162946184
PubChem CID162946184
Molecular FormulaC59H82O19
Molecular Weight1095.29 g/mol
Exact Mass1094.55
IUPAC Name—
SMILESC=C1CC2CC3C4CC(CCC1O2)OC(CC1OC2CC5OC6(CC5OC2C(C)C1OC(=O)CC1CCC2OC5C7OC38CC7OC5C(O8)C2O1)CC1OC2(CC(C)C3CC(C(O)CC(O)CO)OC3O2)CC(C)C1O6)C4=C
InChIInChI=1S/C59H82O19/c1-24-10-32-13-35-34-12-30(6-8-37(24)65-32)64-39(27(34)4)16-42-50(72-47(63)14-31-7-9-38-51(66-31)55-54-53(68-38)52-45(70-54)22-59(35,76-52)77-55)28(5)49-43(67-42)17-41-44(69-49)20-58(73-41)21-46-48(75-58)26(3)19-57(74-46)18-25(2)33-15-40(71-56(33)78-57)36(62)11-29(61)23-60/h25-26,28-46,48-56,60-62H,1,4,6-23H2,2-3,5H3
InChIKeyZBLLGPUWGCOJNG-UHFFFAOYSA-N
XLogP4.35
TPSA216.21 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.29
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze CID 162946184 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 162946184?
The IUPAC name of CID 162946184 (CID 162946184) is not available.
What is the SMILES notation for CID 162946184?
The canonical SMILES for CID 162946184 is C=C1CC2CC3C4CC(CCC1O2)OC(CC1OC2CC5OC6(CC5OC2C(C)C1OC(=O)CC1CCC2OC5C7OC38CC7OC5C(O8)C2O1)CC1OC2(CC(C)C3CC(C(O)CC(O)CO)OC3O2)CC(C)C1O6)C4=C.
What is the InChIKey of CID 162946184?
The InChIKey is ZBLLGPUWGCOJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H82O19/c1-24-10-32-13-35-34-12-30(6-8-37(24)65-32)64-39(27(34)4)16-42-50(72-47(63)14-31-7-9-38-51(66-31)55-54-53(68-38)52-45(70-54)22-59(35,76-52)77-55)28(5)49-43(67-42)17-41-44(69-49)20-58(73-41)21-46-48(75-58)26(3)19-57(74-46)18-25(2)33-15-40(71-56(33)78-57)36(62)11-29(61)23-60/h25-26,28-46,48-56,60-62H,1,4,6-23H2,2-3,5H3.
What are the key properties of CID 162946184?
CID 162946184 has a molecular weight of 1095.29 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162946184 is sourced from PubChem (CID 162946184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).