CID 59116801

C43H70BO11S — CID 59116801

IUPAC—
SMILES[3H][B]SO[C@H](CC(=O)O[C@H](C[C@@H]1C/C(=C\C)C(OC(C)=O)[C@](O)(C(C)(C)/C=C/C=O)O1)C(C)C)C[C@@H]1CCC[C@H](C[C@@H]2CCO[C@@]3(C[C@H](C)CC[C@H]3C(C)C)O2)O1
InChIInChI=1S/C43H70BO11S/c1-10-31-21-35(54-43(48,40(31)50-30(7)46)41(8,9)18-12-19-45)24-38(28(4)5)52-39(47)25-36(55-56-44)23-33-14-11-13-32(51-33)22-34-17-20-49-42(53-34)26-29(6)15-16-37(42)27(2)3/h10,12,18-19,27-29,32-38,40,44,48H,11,13-17,20-26H2,1-9H3/b18-12+,31-10+/t29-,32-,33+,34+,35+,36+,37+,38-,40?,42+,43-/m1/s1/i44T
InChIKeyDUSXVMRIXKLPES-HARFUQGUSA-N
MW807.91 g/mol
LogP7.63
Rot. Bonds18

About CID 59116801

CID 59116801 (PubChem CID 59116801) has the molecular formula C43H70BO11S and a molecular weight of 807.91 g/mol.

Molecular Properties

Compound NameCID 59116801
PubChem CID59116801
Molecular FormulaC43H70BO11S
Molecular Weight807.91 g/mol
Exact Mass807.48
IUPAC Name—
SMILES[3H][B]SO[C@H](CC(=O)O[C@H](C[C@@H]1C/C(=C\C)C(OC(C)=O)[C@](O)(C(C)(C)/C=C/C=O)O1)C(C)C)C[C@@H]1CCC[C@H](C[C@@H]2CCO[C@@]3(C[C@H](C)CC[C@H]3C(C)C)O2)O1
InChIInChI=1S/C43H70BO11S/c1-10-31-21-35(54-43(48,40(31)50-30(7)46)41(8,9)18-12-19-45)24-38(28(4)5)52-39(47)25-36(55-56-44)23-33-14-11-13-32(51-33)22-34-17-20-49-42(53-34)26-29(6)15-16-37(42)27(2)3/h10,12,18-19,27-29,32-38,40,44,48H,11,13-17,20-26H2,1-9H3/b18-12+,31-10+/t29-,32-,33+,34+,35+,36+,37+,38-,40?,42+,43-/m1/s1/i44T
InChIKeyDUSXVMRIXKLPES-HARFUQGUSA-N
XLogP7.63
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.91
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze CID 59116801 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 59116801?
The IUPAC name of CID 59116801 (CID 59116801) is not available.
What is the SMILES notation for CID 59116801?
The canonical SMILES for CID 59116801 is [3H][B]SO[C@H](CC(=O)O[C@H](C[C@@H]1C/C(=C\C)C(OC(C)=O)[C@](O)(C(C)(C)/C=C/C=O)O1)C(C)C)C[C@@H]1CCC[C@H](C[C@@H]2CCO[C@@]3(C[C@H](C)CC[C@H]3C(C)C)O2)O1.
What is the InChIKey of CID 59116801?
The InChIKey is DUSXVMRIXKLPES-HARFUQGUSA-N. The full InChI is InChI=1S/C43H70BO11S/c1-10-31-21-35(54-43(48,40(31)50-30(7)46)41(8,9)18-12-19-45)24-38(28(4)5)52-39(47)25-36(55-56-44)23-33-14-11-13-32(51-33)22-34-17-20-49-42(53-34)26-29(6)15-16-37(42)27(2)3/h10,12,18-19,27-29,32-38,40,44,48H,11,13-17,20-26H2,1-9H3/b18-12+,31-10+/t29-,32-,33+,34+,35+,36+,37+,38-,40?,42+,43-/m1/s1/i44T.
What are the key properties of CID 59116801?
CID 59116801 has a molecular weight of 807.91 g/mol, XLogP of 7.63, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59116801 is sourced from PubChem (CID 59116801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).