CID 58570137

C53H45N5O11S — CID 58570137

IUPAC—
SMILES[CH]CCOCCOCCCC(=O)c1ccc2nc3c4ccc5c6ccc7c8c(ccc(c9ccc(c(=O)n3c2c1)c4c95)c68)c(=O)n1c2ccc(C(=O)NCCOCCOCCCS(=O)(=O)O)cc2nc71
InChIInChI=1S/C53H45N5O11S/c1-2-19-66-23-24-67-20-3-5-44(59)30-6-16-40-43(29-30)58-49(55-40)36-12-8-32-33-9-13-37-48-38(14-10-34(46(33)48)35-11-15-39(53(58)62)47(36)45(32)35)52(61)57-42-17-7-31(28-41(42)56-50(37)57)51(60)54-18-22-69-26-25-68-21-4-27-70(63,64)65/h1,6-17,28-29H,2-5,18-27H2,(H,54,60)(H,63,64,65)
InChIKeyZYDMHBURKAMGRP-UHFFFAOYSA-N
MW960.03 g/mol
LogP7.38
Rot. Bonds21

About CID 58570137

CID 58570137 (PubChem CID 58570137) has the molecular formula C53H45N5O11S and a molecular weight of 960.03 g/mol.

Molecular Properties

Compound NameCID 58570137
PubChem CID58570137
Molecular FormulaC53H45N5O11S
Molecular Weight960.03 g/mol
Exact Mass959.28
IUPAC Name—
SMILES[CH]CCOCCOCCCC(=O)c1ccc2nc3c4ccc5c6ccc7c8c(ccc(c9ccc(c(=O)n3c2c1)c4c95)c68)c(=O)n1c2ccc(C(=O)NCCOCCOCCCS(=O)(=O)O)cc2nc71
InChIInChI=1S/C53H45N5O11S/c1-2-19-66-23-24-67-20-3-5-44(59)30-6-16-40-43(29-30)58-49(55-40)36-12-8-32-33-9-13-37-48-38(14-10-34(46(33)48)35-11-15-39(53(58)62)47(36)45(32)35)52(61)57-42-17-7-31(28-41(42)56-50(37)57)51(60)54-18-22-69-26-25-68-21-4-27-70(63,64)65/h1,6-17,28-29H,2-5,18-27H2,(H,54,60)(H,63,64,65)
InChIKeyZYDMHBURKAMGRP-UHFFFAOYSA-N
XLogP7.38
TPSA206.20 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.03
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 58570137?
The IUPAC name of CID 58570137 (CID 58570137) is not available.
What is the SMILES notation for CID 58570137?
The canonical SMILES for CID 58570137 is [CH]CCOCCOCCCC(=O)c1ccc2nc3c4ccc5c6ccc7c8c(ccc(c9ccc(c(=O)n3c2c1)c4c95)c68)c(=O)n1c2ccc(C(=O)NCCOCCOCCCS(=O)(=O)O)cc2nc71.
What is the InChIKey of CID 58570137?
The InChIKey is ZYDMHBURKAMGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45N5O11S/c1-2-19-66-23-24-67-20-3-5-44(59)30-6-16-40-43(29-30)58-49(55-40)36-12-8-32-33-9-13-37-48-38(14-10-34(46(33)48)35-11-15-39(53(58)62)47(36)45(32)35)52(61)57-42-17-7-31(28-41(42)56-50(37)57)51(60)54-18-22-69-26-25-68-21-4-27-70(63,64)65/h1,6-17,28-29H,2-5,18-27H2,(H,54,60)(H,63,64,65).
What are the key properties of CID 58570137?
CID 58570137 has a molecular weight of 960.03 g/mol, XLogP of 7.38, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58570137 is sourced from PubChem (CID 58570137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).