CID 58469158

C37H57N2O7 — CID 58469158

IUPAC—
SMILESCNC(=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/C37H57N2O7/c1-21(2)28(46-31(41)38-8)23-19-22(3)27-29(44-23)30(40)35(7)25-10-9-24-33(4,5)26(45-32(42)39-15-17-43-18-16-39)11-12-36(24)20-37(25,36)14-13-34(27,35)6/h21-22,24,26-28,30,40H,9-20H2,1-8H3,(H,38,41)/t22-,24+,26?,27+,28-,30+,34-,35-,36-,37+/m1/s1
InChIKeyQBMXZWPZAZHMJE-IKIPEJJVSA-N
MW641.87 g/mol
LogP6.30
Rot. Bonds4

About CID 58469158

CID 58469158 (PubChem CID 58469158) has the molecular formula C37H57N2O7 and a molecular weight of 641.87 g/mol.

Molecular Properties

Compound NameCID 58469158
PubChem CID58469158
Molecular FormulaC37H57N2O7
Molecular Weight641.87 g/mol
Exact Mass641.42
IUPAC Name—
SMILESCNC(=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/C37H57N2O7/c1-21(2)28(46-31(41)38-8)23-19-22(3)27-29(44-23)30(40)35(7)25-10-9-24-33(4,5)26(45-32(42)39-15-17-43-18-16-39)11-12-36(24)20-37(25,36)14-13-34(27,35)6/h21-22,24,26-28,30,40H,9-20H2,1-8H3,(H,38,41)/t22-,24+,26?,27+,28-,30+,34-,35-,36-,37+/m1/s1
InChIKeyQBMXZWPZAZHMJE-IKIPEJJVSA-N
XLogP6.30
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.87
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 58469158?
The IUPAC name of CID 58469158 (CID 58469158) is not available.
What is the SMILES notation for CID 58469158?
The canonical SMILES for CID 58469158 is CNC(=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 58469158?
The InChIKey is QBMXZWPZAZHMJE-IKIPEJJVSA-N. The full InChI is InChI=1S/C37H57N2O7/c1-21(2)28(46-31(41)38-8)23-19-22(3)27-29(44-23)30(40)35(7)25-10-9-24-33(4,5)26(45-32(42)39-15-17-43-18-16-39)11-12-36(24)20-37(25,36)14-13-34(27,35)6/h21-22,24,26-28,30,40H,9-20H2,1-8H3,(H,38,41)/t22-,24+,26?,27+,28-,30+,34-,35-,36-,37+/m1/s1.
What are the key properties of CID 58469158?
CID 58469158 has a molecular weight of 641.87 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58469158 is sourced from PubChem (CID 58469158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).