CID 144985276

C26H56N3O13PS2 — CID 144985276

IUPAC—
SMILESC/C=C\N(C)C1CCC(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)O1.CC.CC.CN.O=CNC=O.SS
InChIInChI=1S/C19H34NO11P.C2H3NO2.2C2H6.CH5N.H2S2/c1-7-10-20(6)17-9-8-16(31-17)11-26-32(23,27-12-24-18(21)29-14(2)3)28-13-25-19(22)30-15(4)5;4-1-3-2-5;4*1-2/h7,10,14-17H,8-9,11-13H2,1-6H3;1-2H,(H,3,4,5);2*1-2H3;2H2,1H3;1-2H/b10-7-;;;;;
InChIKeyJAMYDIHVKIVPNX-FOPLZSIXSA-N
MW713.85 g/mol
LogP5.43
Rot. Bonds15

About CID 144985276

CID 144985276 (PubChem CID 144985276) has the molecular formula C26H56N3O13PS2 and a molecular weight of 713.85 g/mol.

Molecular Properties

Compound NameCID 144985276
PubChem CID144985276
Molecular FormulaC26H56N3O13PS2
Molecular Weight713.85 g/mol
Exact Mass713.30
IUPAC Name—
SMILESC/C=C\N(C)C1CCC(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)O1.CC.CC.CN.O=CNC=O.SS
InChIInChI=1S/C19H34NO11P.C2H3NO2.2C2H6.CH5N.H2S2/c1-7-10-20(6)17-9-8-16(31-17)11-26-32(23,27-12-24-18(21)29-14(2)3)28-13-25-19(22)30-15(4)5;4-1-3-2-5;4*1-2/h7,10,14-17H,8-9,11-13H2,1-6H3;1-2H,(H,3,4,5);2*1-2H3;2H2,1H3;1-2H/b10-7-;;;;;
InChIKeyJAMYDIHVKIVPNX-FOPLZSIXSA-N
XLogP5.43
TPSA200.48 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.85
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 144985276?
The IUPAC name of CID 144985276 (CID 144985276) is not available.
What is the SMILES notation for CID 144985276?
The canonical SMILES for CID 144985276 is C/C=C\N(C)C1CCC(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)O1.CC.CC.CN.O=CNC=O.SS.
What is the InChIKey of CID 144985276?
The InChIKey is JAMYDIHVKIVPNX-FOPLZSIXSA-N. The full InChI is InChI=1S/C19H34NO11P.C2H3NO2.2C2H6.CH5N.H2S2/c1-7-10-20(6)17-9-8-16(31-17)11-26-32(23,27-12-24-18(21)29-14(2)3)28-13-25-19(22)30-15(4)5;4-1-3-2-5;4*1-2/h7,10,14-17H,8-9,11-13H2,1-6H3;1-2H,(H,3,4,5);2*1-2H3;2H2,1H3;1-2H/b10-7-;;;;;.
What are the key properties of CID 144985276?
CID 144985276 has a molecular weight of 713.85 g/mol, XLogP of 5.43, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144985276 is sourced from PubChem (CID 144985276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).