disodium;[(2S)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen;sulfane

C30H57Na2O8PS — CID 157113768

About disodium;[(2S)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen;sulfane

disodium;[(2S)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen;sulfane (PubChem CID 157113768) has the molecular formula C30H57Na2O8PS and a molecular weight of 654.80 g/mol. Its IUPAC name is disodium;[(2S)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen;sulfane.

Molecular Properties

• Compound Name: disodium;[(2S)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen;sulfane
• PubChem CID: 157113768
• Molecular Formula: C30H57Na2O8PS
• Molecular Weight: 654.80 g/mol
• Exact Mass: 654.33
• IUPAC Name: disodium;[(2S)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen;sulfane
• SMILES: C#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCC.S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+]
• InChI: InChI=1S/C30H31O8P.2Na.H2S.13H2/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-29(31)36-26-28(27-37-39(33,34)35)38-30(32)25-23-21-19-16-12-10-8-6-4-2;;;;;;;;;;;;;;;;/h1,28H,4,6,8,10,12,16,19,21,23,25-27H2,2H3,(H2,33,34,35);;;1H2;13*1H/q;2*+1;;;;;;;;;;;;;;/p-2/t28-;;;;;;;;;;;;;;;;/m0................/s1
• InChIKey: AHDOYCSMAWZHTG-ZIXZHGNQSA-L
• XLogP: -0.82
• TPSA: 125.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.80
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;[(2S)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen;sulfane?

The IUPAC name of disodium;[(2S)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen;sulfane (CID 157113768) is disodium;[(2S)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen;sulfane.

What is the SMILES notation for disodium;[(2S)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen;sulfane?

The canonical SMILES for disodium;[(2S)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen;sulfane is C#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCC.S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+].

What is the InChIKey of disodium;[(2S)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen;sulfane?

The InChIKey is AHDOYCSMAWZHTG-ZIXZHGNQSA-L. The full InChI is InChI=1S/C30H31O8P.2Na.H2S.13H2/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-29(31)36-26-28(27-37-39(33,34)35)38-30(32)25-23-21-19-16-12-10-8-6-4-2;;;;;;;;;;;;;;;;/h1,28H,4,6,8,10,12,16,19,21,23,25-27H2,2H3,(H2,33,34,35);;;1H2;13*1H/q;2*+1;;;;;;;;;;;;;;/p-2/t28-;;;;;;;;;;;;;;;;/m0................/s1.

What are the key properties of disodium;[(2S)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen;sulfane?

disodium;[(2S)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen;sulfane has a molecular weight of 654.80 g/mol, XLogP of -0.82, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(2S)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen;sulfane is sourced from PubChem (CID 157113768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).