CID 58114214

C59H66ClN6O13 — CID 58114214

IUPAC—
SMILESCC(C)C(CCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCC(N)=O)C(=O)Cc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC4O[CH][C@@H](O)[C@H](O)[C@H]4O)c4ccccc54)cc3c2)cc1
InChIInChI=1S/C59H66ClN6O13/c1-33(2)39(11-7-23-62-51(71)14-8-24-65-52(72)21-22-53(65)73)57(76)64-43(12-5-6-13-50(61)70)47(68)26-34-15-18-36(19-16-34)46(67)27-35-17-20-42-37(25-35)28-44(63-42)58(77)66-31-38(30-60)54-41-10-4-3-9-40(41)49(29-45(54)66)79-59-56(75)55(74)48(69)32-78-59/h3-4,9-10,15-22,25,28-29,32-33,38-39,43,48,55-56,59,63,69,74-75H,5-8,11-14,23-24,26-27,30-31H2,1-2H3,(H2,61,70)(H,62,71)(H,64,76)/t38-,39?,43+,48-,55+,56-,59?/m1/s1
InChIKeyJXJYBIXZEIDBHP-IBKLDABMSA-N
MW1102.66 g/mol
LogP5.22
Rot. Bonds26

About CID 58114214

CID 58114214 (PubChem CID 58114214) has the molecular formula C59H66ClN6O13 and a molecular weight of 1102.66 g/mol.

Molecular Properties

Compound NameCID 58114214
PubChem CID58114214
Molecular FormulaC59H66ClN6O13
Molecular Weight1102.66 g/mol
Exact Mass1101.44
IUPAC Name—
SMILESCC(C)C(CCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCC(N)=O)C(=O)Cc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC4O[CH][C@@H](O)[C@H](O)[C@H]4O)c4ccccc54)cc3c2)cc1
InChIInChI=1S/C59H66ClN6O13/c1-33(2)39(11-7-23-62-51(71)14-8-24-65-52(72)21-22-53(65)73)57(76)64-43(12-5-6-13-50(61)70)47(68)26-34-15-18-36(19-16-34)46(67)27-35-17-20-42-37(25-35)28-44(63-42)58(77)66-31-38(30-60)54-41-10-4-3-9-40(41)49(29-45(54)66)79-59-56(75)55(74)48(69)32-78-59/h3-4,9-10,15-22,25,28-29,32-33,38-39,43,48,55-56,59,63,69,74-75H,5-8,11-14,23-24,26-27,30-31H2,1-2H3,(H2,61,70)(H,62,71)(H,64,76)/t38-,39?,43+,48-,55+,56-,59?/m1/s1
InChIKeyJXJYBIXZEIDBHP-IBKLDABMSA-N
XLogP5.22
TPSA288.06 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001102.66
LogP ≤ 55.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58114214?
The IUPAC name of CID 58114214 (CID 58114214) is not available.
What is the SMILES notation for CID 58114214?
The canonical SMILES for CID 58114214 is CC(C)C(CCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCC(N)=O)C(=O)Cc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC4O[CH][C@@H](O)[C@H](O)[C@H]4O)c4ccccc54)cc3c2)cc1.
What is the InChIKey of CID 58114214?
The InChIKey is JXJYBIXZEIDBHP-IBKLDABMSA-N. The full InChI is InChI=1S/C59H66ClN6O13/c1-33(2)39(11-7-23-62-51(71)14-8-24-65-52(72)21-22-53(65)73)57(76)64-43(12-5-6-13-50(61)70)47(68)26-34-15-18-36(19-16-34)46(67)27-35-17-20-42-37(25-35)28-44(63-42)58(77)66-31-38(30-60)54-41-10-4-3-9-40(41)49(29-45(54)66)79-59-56(75)55(74)48(69)32-78-59/h3-4,9-10,15-22,25,28-29,32-33,38-39,43,48,55-56,59,63,69,74-75H,5-8,11-14,23-24,26-27,30-31H2,1-2H3,(H2,61,70)(H,62,71)(H,64,76)/t38-,39?,43+,48-,55+,56-,59?/m1/s1.
What are the key properties of CID 58114214?
CID 58114214 has a molecular weight of 1102.66 g/mol, XLogP of 5.22, 26 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58114214 is sourced from PubChem (CID 58114214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).