CID 57401744

C32H35N2O8 — CID 57401744

IUPAC—
SMILESC=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2/C3=N\OC(=O)C2=CC(C)(C)N([O])C2(C)C)O1
InChIInChI=1S/C32H35N2O8/c1-16(2)22-12-19-21(40-22)10-9-17-28(33-42-30(35)20-14-31(3,4)34(36)32(20,5)6)27-18-11-24(37-7)25(38-8)13-23(18)39-15-26(27)41-29(17)19/h9-11,13-14,22,26-27H,1,12,15H2,2-8H3/b33-28-/t22-,26-,27+/m1/s1
InChIKeyDSZRJMBUERPLJF-QVSFQAKOSA-N
MW575.64 g/mol
LogP4.91
Rot. Bonds5

About CID 57401744

CID 57401744 (PubChem CID 57401744) has the molecular formula C32H35N2O8 and a molecular weight of 575.64 g/mol.

Molecular Properties

Compound NameCID 57401744
PubChem CID57401744
Molecular FormulaC32H35N2O8
Molecular Weight575.64 g/mol
Exact Mass575.24
IUPAC Name—
SMILESC=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2/C3=N\OC(=O)C2=CC(C)(C)N([O])C2(C)C)O1
InChIInChI=1S/C32H35N2O8/c1-16(2)22-12-19-21(40-22)10-9-17-28(33-42-30(35)20-14-31(3,4)34(36)32(20,5)6)27-18-11-24(37-7)25(38-8)13-23(18)39-15-26(27)41-29(17)19/h9-11,13-14,22,26-27H,1,12,15H2,2-8H3/b33-28-/t22-,26-,27+/m1/s1
InChIKeyDSZRJMBUERPLJF-QVSFQAKOSA-N
XLogP4.91
TPSA107.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.64
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 57401744?
The IUPAC name of CID 57401744 (CID 57401744) is not available.
What is the SMILES notation for CID 57401744?
The canonical SMILES for CID 57401744 is C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2/C3=N\OC(=O)C2=CC(C)(C)N([O])C2(C)C)O1.
What is the InChIKey of CID 57401744?
The InChIKey is DSZRJMBUERPLJF-QVSFQAKOSA-N. The full InChI is InChI=1S/C32H35N2O8/c1-16(2)22-12-19-21(40-22)10-9-17-28(33-42-30(35)20-14-31(3,4)34(36)32(20,5)6)27-18-11-24(37-7)25(38-8)13-23(18)39-15-26(27)41-29(17)19/h9-11,13-14,22,26-27H,1,12,15H2,2-8H3/b33-28-/t22-,26-,27+/m1/s1.
What are the key properties of CID 57401744?
CID 57401744 has a molecular weight of 575.64 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57401744 is sourced from PubChem (CID 57401744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).