CID 158379764

C60H86O17 — CID 158379764

IUPAC—
SMILESC=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC2OC9(CC2OC1C8C)CC1OC2(CC(C)C8OC(CCC)C(O)CC8O2)CC(C)C1O9)OC7C6O3)C5O4
InChIInChI=1S/C60H86O17/c1-8-9-38-36(61)19-44-49(67-38)29(4)22-59(73-44)23-30(5)50-47(74-59)26-60(75-50)24-45-41(72-60)21-43-51(69-45)32(7)52-42(66-43)20-40-31(6)27(2)16-33(64-40)10-12-37-28(3)17-35(63-37)14-15-58-25-46-54(76-58)55-56(70-46)57(77-58)53-39(68-55)13-11-34(65-53)18-48(62)71-52/h27,29-30,32-47,49-57,61H,3,6,8-26H2,1-2,4-5,7H3
InChIKeyGWPUUGVXIYIYGL-UHFFFAOYSA-N
MW1079.33 g/mol
LogP6.98
Rot. Bonds2

About CID 158379764

CID 158379764 (PubChem CID 158379764) has the molecular formula C60H86O17 and a molecular weight of 1079.33 g/mol.

Molecular Properties

Compound NameCID 158379764
PubChem CID158379764
Molecular FormulaC60H86O17
Molecular Weight1079.33 g/mol
Exact Mass1078.59
IUPAC Name—
SMILESC=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC2OC9(CC2OC1C8C)CC1OC2(CC(C)C8OC(CCC)C(O)CC8O2)CC(C)C1O9)OC7C6O3)C5O4
InChIInChI=1S/C60H86O17/c1-8-9-38-36(61)19-44-49(67-38)29(4)22-59(73-44)23-30(5)50-47(74-59)26-60(75-50)24-45-41(72-60)21-43-51(69-45)32(7)52-42(66-43)20-40-31(6)27(2)16-33(64-40)10-12-37-28(3)17-35(63-37)14-15-58-25-46-54(76-58)55-56(70-46)57(77-58)53-39(68-55)13-11-34(65-53)18-48(62)71-52/h27,29-30,32-47,49-57,61H,3,6,8-26H2,1-2,4-5,7H3
InChIKeyGWPUUGVXIYIYGL-UHFFFAOYSA-N
XLogP6.98
TPSA175.75 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.33
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze CID 158379764 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

E-7130
CID 155907622
CID 159076907
CID 159076907
CID 89291968
CID 89291968
CID 44581727
CID 44581727
(3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
CID 148738007
CID 157369358
CID 157369358
CID 167263649
CID 167263649
(3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
CID 166676074
CID 166675955
CID 166675955
Halichondrin B
CID 5488895
(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,40R,41S)-23-[3-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]-2-oxopropyl]-14,22,26-trimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
CID 159549016
CID 137401729
CID 137401729

Frequently Asked Questions

What is the IUPAC name of CID 158379764?
The IUPAC name of CID 158379764 (CID 158379764) is not available.
What is the SMILES notation for CID 158379764?
The canonical SMILES for CID 158379764 is C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC2OC9(CC2OC1C8C)CC1OC2(CC(C)C8OC(CCC)C(O)CC8O2)CC(C)C1O9)OC7C6O3)C5O4.
What is the InChIKey of CID 158379764?
The InChIKey is GWPUUGVXIYIYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H86O17/c1-8-9-38-36(61)19-44-49(67-38)29(4)22-59(73-44)23-30(5)50-47(74-59)26-60(75-50)24-45-41(72-60)21-43-51(69-45)32(7)52-42(66-43)20-40-31(6)27(2)16-33(64-40)10-12-37-28(3)17-35(63-37)14-15-58-25-46-54(76-58)55-56(70-46)57(77-58)53-39(68-55)13-11-34(65-53)18-48(62)71-52/h27,29-30,32-47,49-57,61H,3,6,8-26H2,1-2,4-5,7H3.
What are the key properties of CID 158379764?
CID 158379764 has a molecular weight of 1079.33 g/mol, XLogP of 6.98, 2 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158379764 is sourced from PubChem (CID 158379764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).