CID 173039217

C48H72N8O4Si — CID 173039217

IUPAC—
SMILESC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.COc1cccc(C(C(=O)O)c2cccc(OC)c2)c1.[Si]
InChIInChI=1S/C32H56N8.C16H16O4.Si/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-19-13-7-3-5-11(9-13)15(16(17)18)12-6-4-8-14(10-12)20-2;/h17-40H,1-16H2;3-10,15H,1-2H3,(H,17,18);
InChIKeyFTTVRWQKEUZUPY-UHFFFAOYSA-N
MW853.24 g/mol
LogP5.15
Rot. Bonds5

About CID 173039217

CID 173039217 (PubChem CID 173039217) has the molecular formula C48H72N8O4Si and a molecular weight of 853.24 g/mol.

Molecular Properties

Compound NameCID 173039217
PubChem CID173039217
Molecular FormulaC48H72N8O4Si
Molecular Weight853.24 g/mol
Exact Mass852.54
IUPAC Name—
SMILESC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.COc1cccc(C(C(=O)O)c2cccc(OC)c2)c1.[Si]
InChIInChI=1S/C32H56N8.C16H16O4.Si/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-19-13-7-3-5-11(9-13)15(16(17)18)12-6-4-8-14(10-12)20-2;/h17-40H,1-16H2;3-10,15H,1-2H3,(H,17,18);
InChIKeyFTTVRWQKEUZUPY-UHFFFAOYSA-N
XLogP5.15
TPSA152.00 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500853.24
LogP ≤ 55.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173039217?
The IUPAC name of CID 173039217 (CID 173039217) is not available.
What is the SMILES notation for CID 173039217?
The canonical SMILES for CID 173039217 is C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.COc1cccc(C(C(=O)O)c2cccc(OC)c2)c1.[Si].
What is the InChIKey of CID 173039217?
The InChIKey is FTTVRWQKEUZUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N8.C16H16O4.Si/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-19-13-7-3-5-11(9-13)15(16(17)18)12-6-4-8-14(10-12)20-2;/h17-40H,1-16H2;3-10,15H,1-2H3,(H,17,18);.
What are the key properties of CID 173039217?
CID 173039217 has a molecular weight of 853.24 g/mol, XLogP of 5.15, 5 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173039217 is sourced from PubChem (CID 173039217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).