CID 53316310

C33H30F3N3O9S — CID 53316310

IUPAC—
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3C(F)(F)F)c3ccccc3[C@@]23CC(C(=O)OC)N([S+](=O)([O-])c2c(C)noc2C)C3=C1
InChIInChI=1S/C33H30F3N3O9S/c1-17-27(18(2)48-37-17)49(43,44)39-24(30(41)46-4)15-32-22-12-8-9-13-23(22)38(16-19-10-6-7-11-21(19)33(34,35)36)28(32)26(31(42)47-5)20(14-25(32)39)29(40)45-3/h6-14,24,28H,15-16H2,1-5H3/t24?,28-,32+/m0/s1
InChIKeyKCQMDDZBAZMHFA-WCNMPBTBSA-N
MW701.68 g/mol
LogP4.33
Rot. Bonds7

About CID 53316310

CID 53316310 (PubChem CID 53316310) has the molecular formula C33H30F3N3O9S and a molecular weight of 701.68 g/mol.

Molecular Properties

Compound NameCID 53316310
PubChem CID53316310
Molecular FormulaC33H30F3N3O9S
Molecular Weight701.68 g/mol
Exact Mass701.17
IUPAC Name—
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3C(F)(F)F)c3ccccc3[C@@]23CC(C(=O)OC)N([S+](=O)([O-])c2c(C)noc2C)C3=C1
InChIInChI=1S/C33H30F3N3O9S/c1-17-27(18(2)48-37-17)49(43,44)39-24(30(41)46-4)15-32-22-12-8-9-13-23(22)38(16-19-10-6-7-11-21(19)33(34,35)36)28(32)26(31(42)47-5)20(14-25(32)39)29(40)45-3/h6-14,24,28H,15-16H2,1-5H3/t24?,28-,32+/m0/s1
InChIKeyKCQMDDZBAZMHFA-WCNMPBTBSA-N
XLogP4.33
TPSA151.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.68
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 53316310?
The IUPAC name of CID 53316310 (CID 53316310) is not available.
What is the SMILES notation for CID 53316310?
The canonical SMILES for CID 53316310 is COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3C(F)(F)F)c3ccccc3[C@@]23CC(C(=O)OC)N([S+](=O)([O-])c2c(C)noc2C)C3=C1.
What is the InChIKey of CID 53316310?
The InChIKey is KCQMDDZBAZMHFA-WCNMPBTBSA-N. The full InChI is InChI=1S/C33H30F3N3O9S/c1-17-27(18(2)48-37-17)49(43,44)39-24(30(41)46-4)15-32-22-12-8-9-13-23(22)38(16-19-10-6-7-11-21(19)33(34,35)36)28(32)26(31(42)47-5)20(14-25(32)39)29(40)45-3/h6-14,24,28H,15-16H2,1-5H3/t24?,28-,32+/m0/s1.
What are the key properties of CID 53316310?
CID 53316310 has a molecular weight of 701.68 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53316310 is sourced from PubChem (CID 53316310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).