CID 162985725

C66H82N2O11 — CID 162985725

IUPAC—
SMILESCC1(C)OC2C3(CCC4(CCCC4)C3)C(=O)OCC23C1C(=O)C(O)C12C4CC(Cc5ccccc5)CCC4C#CC4CCc5coc(CC(C(O)CO)C6CCC7C(C=CN8CNCC78)C6)c5C45OC(=O)C4OC41C5(C)CCC32
InChIInChI=1S/C66H82N2O11/c1-59(2)53-52(71)54(72)64-46-28-38(27-37-9-5-4-6-10-37)11-12-39(46)13-16-43-17-14-42-33-75-49(30-45(48(70)32-69)40-15-18-44-41(29-40)20-26-68-36-67-31-47(44)68)51(42)65(43)60(3,66(64)55(77-66)56(73)78-65)23-19-50(64)63(53)35-76-58(74)62(57(63)79-59)25-24-61(34-62)21-7-8-22-61/h4-6,9-10,20,26,33,38-41,43-48,50,53-55,57,67,69-70,72H,7-8,11-12,14-15,17-19,21-25,27-32,34-36H2,1-3H3
InChIKeyQPZGFFUMWXSPEE-UHFFFAOYSA-N
MW1079.38 g/mol
LogP7.74
Rot. Bonds7

About CID 162985725

CID 162985725 (PubChem CID 162985725) has the molecular formula C66H82N2O11 and a molecular weight of 1079.38 g/mol.

Molecular Properties

Compound NameCID 162985725
PubChem CID162985725
Molecular FormulaC66H82N2O11
Molecular Weight1079.38 g/mol
Exact Mass1078.59
IUPAC Name—
SMILESCC1(C)OC2C3(CCC4(CCCC4)C3)C(=O)OCC23C1C(=O)C(O)C12C4CC(Cc5ccccc5)CCC4C#CC4CCc5coc(CC(C(O)CO)C6CCC7C(C=CN8CNCC78)C6)c5C45OC(=O)C4OC41C5(C)CCC32
InChIInChI=1S/C66H82N2O11/c1-59(2)53-52(71)54(72)64-46-28-38(27-37-9-5-4-6-10-37)11-12-39(46)13-16-43-17-14-42-33-75-49(30-45(48(70)32-69)40-15-18-44-41(29-40)20-26-68-36-67-31-47(44)68)51(42)65(43)60(3,66(64)55(77-66)56(73)78-65)23-19-50(64)63(53)35-76-58(74)62(57(63)79-59)25-24-61(34-62)21-7-8-22-61/h4-6,9-10,20,26,33,38-41,43-48,50,53-55,57,67,69-70,72H,7-8,11-12,14-15,17-19,21-25,27-32,34-36H2,1-3H3
InChIKeyQPZGFFUMWXSPEE-UHFFFAOYSA-N
XLogP7.74
TPSA180.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.38
LogP ≤ 57.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162985725?
The IUPAC name of CID 162985725 (CID 162985725) is not available.
What is the SMILES notation for CID 162985725?
The canonical SMILES for CID 162985725 is CC1(C)OC2C3(CCC4(CCCC4)C3)C(=O)OCC23C1C(=O)C(O)C12C4CC(Cc5ccccc5)CCC4C#CC4CCc5coc(CC(C(O)CO)C6CCC7C(C=CN8CNCC78)C6)c5C45OC(=O)C4OC41C5(C)CCC32.
What is the InChIKey of CID 162985725?
The InChIKey is QPZGFFUMWXSPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H82N2O11/c1-59(2)53-52(71)54(72)64-46-28-38(27-37-9-5-4-6-10-37)11-12-39(46)13-16-43-17-14-42-33-75-49(30-45(48(70)32-69)40-15-18-44-41(29-40)20-26-68-36-67-31-47(44)68)51(42)65(43)60(3,66(64)55(77-66)56(73)78-65)23-19-50(64)63(53)35-76-58(74)62(57(63)79-59)25-24-61(34-62)21-7-8-22-61/h4-6,9-10,20,26,33,38-41,43-48,50,53-55,57,67,69-70,72H,7-8,11-12,14-15,17-19,21-25,27-32,34-36H2,1-3H3.
What are the key properties of CID 162985725?
CID 162985725 has a molecular weight of 1079.38 g/mol, XLogP of 7.74, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162985725 is sourced from PubChem (CID 162985725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).