CID 157489798

C36H44N2O6 — CID 157489798

IUPAC—
SMILESCc1ccc(C(=O)NC2CCN(C(=O)Oc3ccc([C@@H]4CCC[C@]5(C4)OOC4(O5)C5CC6CC(C5)CC4C6)cc3)CC2)cc1
InChIInChI=1S/C36H44N2O6/c1-23-4-6-27(7-5-23)33(39)37-31-12-15-38(16-13-31)34(40)41-32-10-8-26(9-11-32)28-3-2-14-35(22-28)42-36(44-43-35)29-18-24-17-25(20-29)21-30(36)19-24/h4-11,24-25,28-31H,2-3,12-22H2,1H3,(H,37,39)/t24?,25?,28-,29?,30?,35-,36?/m1/s1
InChIKeyBXDDVORUBMIMNL-PNDNGEPXSA-N
MW600.76 g/mol
LogP6.87
Rot. Bonds4

About CID 157489798

CID 157489798 (PubChem CID 157489798) has the molecular formula C36H44N2O6 and a molecular weight of 600.76 g/mol.

Molecular Properties

Compound NameCID 157489798
PubChem CID157489798
Molecular FormulaC36H44N2O6
Molecular Weight600.76 g/mol
Exact Mass600.32
IUPAC Name—
SMILESCc1ccc(C(=O)NC2CCN(C(=O)Oc3ccc([C@@H]4CCC[C@]5(C4)OOC4(O5)C5CC6CC(C5)CC4C6)cc3)CC2)cc1
InChIInChI=1S/C36H44N2O6/c1-23-4-6-27(7-5-23)33(39)37-31-12-15-38(16-13-31)34(40)41-32-10-8-26(9-11-32)28-3-2-14-35(22-28)42-36(44-43-35)29-18-24-17-25(20-29)21-30(36)19-24/h4-11,24-25,28-31H,2-3,12-22H2,1H3,(H,37,39)/t24?,25?,28-,29?,30?,35-,36?/m1/s1
InChIKeyBXDDVORUBMIMNL-PNDNGEPXSA-N
XLogP6.87
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157489798?
The IUPAC name of CID 157489798 (CID 157489798) is not available.
What is the SMILES notation for CID 157489798?
The canonical SMILES for CID 157489798 is Cc1ccc(C(=O)NC2CCN(C(=O)Oc3ccc([C@@H]4CCC[C@]5(C4)OOC4(O5)C5CC6CC(C5)CC4C6)cc3)CC2)cc1.
What is the InChIKey of CID 157489798?
The InChIKey is BXDDVORUBMIMNL-PNDNGEPXSA-N. The full InChI is InChI=1S/C36H44N2O6/c1-23-4-6-27(7-5-23)33(39)37-31-12-15-38(16-13-31)34(40)41-32-10-8-26(9-11-32)28-3-2-14-35(22-28)42-36(44-43-35)29-18-24-17-25(20-29)21-30(36)19-24/h4-11,24-25,28-31H,2-3,12-22H2,1H3,(H,37,39)/t24?,25?,28-,29?,30?,35-,36?/m1/s1.
What are the key properties of CID 157489798?
CID 157489798 has a molecular weight of 600.76 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157489798 is sourced from PubChem (CID 157489798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).