CID 58570136

C47H33N5O9S — CID 58570136

IUPAC—
SMILES[CH]COCCCC(=O)c1ccc2nc3c4ccc5c6ccc7c8c(ccc(c9ccc(c(=O)n3c2c1)c4c95)c68)c(=O)n1c2ccc(C(=O)NCCOCCS(=O)(=O)O)cc2nc71
InChIInChI=1S/C47H33N5O9S/c1-2-60-18-3-4-38(53)24-5-15-34-37(23-24)52-43(49-34)30-11-7-26-27-8-12-31-42-32(13-9-28(40(27)42)29-10-14-33(47(52)56)41(30)39(26)29)46(55)51-36-16-6-25(22-35(36)50-44(31)51)45(54)48-17-19-61-20-21-62(57,58)59/h1,5-16,22-23H,2-4,17-21H2,(H,48,54)(H,57,58,59)
InChIKeyXSPDFZJPQKVLRW-UHFFFAOYSA-N
MW843.87 g/mol
LogP6.57
Rot. Bonds13

About CID 58570136

CID 58570136 (PubChem CID 58570136) has the molecular formula C47H33N5O9S and a molecular weight of 843.87 g/mol.

Molecular Properties

Compound NameCID 58570136
PubChem CID58570136
Molecular FormulaC47H33N5O9S
Molecular Weight843.87 g/mol
Exact Mass843.20
IUPAC Name—
SMILES[CH]COCCCC(=O)c1ccc2nc3c4ccc5c6ccc7c8c(ccc(c9ccc(c(=O)n3c2c1)c4c95)c68)c(=O)n1c2ccc(C(=O)NCCOCCS(=O)(=O)O)cc2nc71
InChIInChI=1S/C47H33N5O9S/c1-2-60-18-3-4-38(53)24-5-15-34-37(23-24)52-43(49-34)30-11-7-26-27-8-12-31-42-32(13-9-28(40(27)42)29-10-14-33(47(52)56)41(30)39(26)29)46(55)51-36-16-6-25(22-35(36)50-44(31)51)45(54)48-17-19-61-20-21-62(57,58)59/h1,5-16,22-23H,2-4,17-21H2,(H,48,54)(H,57,58,59)
InChIKeyXSPDFZJPQKVLRW-UHFFFAOYSA-N
XLogP6.57
TPSA187.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.87
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58570136?
The IUPAC name of CID 58570136 (CID 58570136) is not available.
What is the SMILES notation for CID 58570136?
The canonical SMILES for CID 58570136 is [CH]COCCCC(=O)c1ccc2nc3c4ccc5c6ccc7c8c(ccc(c9ccc(c(=O)n3c2c1)c4c95)c68)c(=O)n1c2ccc(C(=O)NCCOCCS(=O)(=O)O)cc2nc71.
What is the InChIKey of CID 58570136?
The InChIKey is XSPDFZJPQKVLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N5O9S/c1-2-60-18-3-4-38(53)24-5-15-34-37(23-24)52-43(49-34)30-11-7-26-27-8-12-31-42-32(13-9-28(40(27)42)29-10-14-33(47(52)56)41(30)39(26)29)46(55)51-36-16-6-25(22-35(36)50-44(31)51)45(54)48-17-19-61-20-21-62(57,58)59/h1,5-16,22-23H,2-4,17-21H2,(H,48,54)(H,57,58,59).
What are the key properties of CID 58570136?
CID 58570136 has a molecular weight of 843.87 g/mol, XLogP of 6.57, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58570136 is sourced from PubChem (CID 58570136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).