[(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-[hydroxy-[(3S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;sulfane

C35H68O16P2S — CID 158300321

About [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-[hydroxy-[(3S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;sulfane

[(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-[hydroxy-[(3S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;sulfane (PubChem CID 158300321) has the molecular formula C35H68O16P2S and a molecular weight of 838.93 g/mol. Its IUPAC name is [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-[hydroxy-[(3S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;sulfane.

Molecular Properties

• Compound Name: [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-[hydroxy-[(3S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;sulfane
• PubChem CID: 158300321
• Molecular Formula: C35H68O16P2S
• Molecular Weight: 838.93 g/mol
• Exact Mass: 838.37
• IUPAC Name: [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-[hydroxy-[(3S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;sulfane
• SMILES: CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)OC1C(O)[C@@H](O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCCCCCCCC.S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C35H52O16P2.H2S.7H2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29(37)49-27(25-47-28(36)23-21-19-17-10-8-6-4-2)26-48-53(45,46)51-35-32(40)30(38)31(39)34(33(35)41)50-52(42,43)44;;;;;;;;/h27,30-35,38-41H,3,5,7,9,11-16,18,20,22,24-26H2,1-2H3,(H,45,46)(H2,42,43,44);1H2;7*1H/t27-,30+,31?,32?,33?,34-,35?;;;;;;;;/m1......../s1
• InChIKey: GMKPXAXXKHQJRD-IPYFPKFISA-N
• XLogP: 4.23
• TPSA: 256.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.93
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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 [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-[hydroxy-[(3S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;sulfane?

The IUPAC name of [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-[hydroxy-[(3S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;sulfane (CID 158300321) is [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-[hydroxy-[(3S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;sulfane.

What is the SMILES notation for [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-[hydroxy-[(3S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;sulfane?

The canonical SMILES for [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-[hydroxy-[(3S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;sulfane is CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)OC1C(O)[C@@H](O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCCCCCCCC.S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-[hydroxy-[(3S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;sulfane?

The InChIKey is GMKPXAXXKHQJRD-IPYFPKFISA-N. The full InChI is InChI=1S/C35H52O16P2.H2S.7H2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29(37)49-27(25-47-28(36)23-21-19-17-10-8-6-4-2)26-48-53(45,46)51-35-32(40)30(38)31(39)34(33(35)41)50-52(42,43)44;;;;;;;;/h27,30-35,38-41H,3,5,7,9,11-16,18,20,22,24-26H2,1-2H3,(H,45,46)(H2,42,43,44);1H2;7*1H/t27-,30+,31?,32?,33?,34-,35?;;;;;;;;/m1......../s1.

What are the key properties of [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-[hydroxy-[(3S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;sulfane?

[(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-[hydroxy-[(3S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;sulfane has a molecular weight of 838.93 g/mol, XLogP of 4.23, 24 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-[hydroxy-[(3S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;sulfane is sourced from PubChem (CID 158300321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).