CID 58469347

C38H59N2O7 — CID 58469347

IUPAC—
SMILESCCNC(=O)O[C@@H]([C]1C[C@@H](C)[C@H]2[C](O1)[C@H](O)[C@@]1(C)[C]3CC[C@H]4C(C)(C)C(OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)C
InChIInChI=1S/C38H59N2O7/c1-9-39-32(42)47-29(22(2)3)24-20-23(4)28-30(45-24)31(41)36(8)26-11-10-25-34(5,6)27(46-33(43)40-16-18-44-19-17-40)12-13-37(25)21-38(26,37)15-14-35(28,36)7/h22-23,25,27-29,31,41H,9-21H2,1-8H3,(H,39,42)/t23-,25+,27?,28+,29-,31+,35-,36-,37-,38+/m1/s1
InChIKeyUFBRCOKCIXDONT-TWWKLJIASA-N
MW655.90 g/mol
LogP6.69
Rot. Bonds5

About CID 58469347

CID 58469347 (PubChem CID 58469347) has the molecular formula C38H59N2O7 and a molecular weight of 655.90 g/mol.

Molecular Properties

Compound NameCID 58469347
PubChem CID58469347
Molecular FormulaC38H59N2O7
Molecular Weight655.90 g/mol
Exact Mass655.43
IUPAC Name—
SMILESCCNC(=O)O[C@@H]([C]1C[C@@H](C)[C@H]2[C](O1)[C@H](O)[C@@]1(C)[C]3CC[C@H]4C(C)(C)C(OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)C
InChIInChI=1S/C38H59N2O7/c1-9-39-32(42)47-29(22(2)3)24-20-23(4)28-30(45-24)31(41)36(8)26-11-10-25-34(5,6)27(46-33(43)40-16-18-44-19-17-40)12-13-37(25)21-38(26,37)15-14-35(28,36)7/h22-23,25,27-29,31,41H,9-21H2,1-8H3,(H,39,42)/t23-,25+,27?,28+,29-,31+,35-,36-,37-,38+/m1/s1
InChIKeyUFBRCOKCIXDONT-TWWKLJIASA-N
XLogP6.69
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.90
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze CID 58469347 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 58469347?
The IUPAC name of CID 58469347 (CID 58469347) is not available.
What is the SMILES notation for CID 58469347?
The canonical SMILES for CID 58469347 is CCNC(=O)O[C@@H]([C]1C[C@@H](C)[C@H]2[C](O1)[C@H](O)[C@@]1(C)[C]3CC[C@H]4C(C)(C)C(OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)C.
What is the InChIKey of CID 58469347?
The InChIKey is UFBRCOKCIXDONT-TWWKLJIASA-N. The full InChI is InChI=1S/C38H59N2O7/c1-9-39-32(42)47-29(22(2)3)24-20-23(4)28-30(45-24)31(41)36(8)26-11-10-25-34(5,6)27(46-33(43)40-16-18-44-19-17-40)12-13-37(25)21-38(26,37)15-14-35(28,36)7/h22-23,25,27-29,31,41H,9-21H2,1-8H3,(H,39,42)/t23-,25+,27?,28+,29-,31+,35-,36-,37-,38+/m1/s1.
What are the key properties of CID 58469347?
CID 58469347 has a molecular weight of 655.90 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58469347 is sourced from PubChem (CID 58469347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).