sodium [(1S,10S,14R,25R,29S,39S)-10-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-14,18,21,25-tetramethyl-8,11,28,31-tetraoxabicyclo[37.2.1]dotetracontan-29-yl] hydrogen phosphate

C49H94NaO14P — CID 101160761

About sodium [(1S,10S,14R,25R,29S,39S)-10-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-14,18,21,25-tetramethyl-8,11,28,31-tetraoxabicyclo[37.2.1]dotetracontan-29-yl] hydrogen phosphate

sodium [(1S,10S,14R,25R,29S,39S)-10-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-14,18,21,25-tetramethyl-8,11,28,31-tetraoxabicyclo[37.2.1]dotetracontan-29-yl] hydrogen phosphate (PubChem CID 101160761) has the molecular formula C49H94NaO14P and a molecular weight of 961.24 g/mol. Its IUPAC name is sodium [(1S,10S,14R,25R,29S,39S)-10-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-14,18,21,25-tetramethyl-8,11,28,31-tetraoxabicyclo[37.2.1]dotetracontan-29-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: sodium [(1S,10S,14R,25R,29S,39S)-10-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-14,18,21,25-tetramethyl-8,11,28,31-tetraoxabicyclo[37.2.1]dotetracontan-29-yl] hydrogen phosphate
• PubChem CID: 101160761
• Molecular Formula: C49H94NaO14P
• Molecular Weight: 961.24 g/mol
• Exact Mass: 960.63
• IUPAC Name: sodium [(1S,10S,14R,25R,29S,39S)-10-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-14,18,21,25-tetramethyl-8,11,28,31-tetraoxabicyclo[37.2.1]dotetracontan-29-yl] hydrogen phosphate
• SMILES: CC1CCC[C@@H](C)CCO[C@H](CO[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)COCCCCCC[C@H]2CC[C@H](CCCCCCCOC[C@H](OP(=O)([O-])O)OCC[C@H](C)CCCC(C)CC1)C2.[Na+]
• InChI: InChI=1S/C49H95O14P.Na/c1-37-16-14-18-39(3)26-30-59-43(35-61-49-47(53)46(52)48(62-49)44(51)33-50)34-57-28-13-9-7-11-21-42-25-24-41(32-42)20-10-6-5-8-12-29-58-36-45(63-64(54,55)56)60-31-27-40(4)19-15-17-38(2)23-22-37;/h37-53H,5-36H2,1-4H3,(H2,54,55,56);/q;+1/p-1/t37?,38?,39-,40-,41+,42+,43+,44-,45+,46-,47-,48+,49-;/m1./s1
• InChIKey: WAIRJOOKZOJCMD-OARFJLNLSA-M
• XLogP: 5.21
• TPSA: 205.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.24
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [(1S,10S,14R,25R,29S,39S)-10-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-14,18,21,25-tetramethyl-8,11,28,31-tetraoxabicyclo[37.2.1]dotetracontan-29-yl] hydrogen phosphate?

The IUPAC name of sodium [(1S,10S,14R,25R,29S,39S)-10-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-14,18,21,25-tetramethyl-8,11,28,31-tetraoxabicyclo[37.2.1]dotetracontan-29-yl] hydrogen phosphate (CID 101160761) is sodium [(1S,10S,14R,25R,29S,39S)-10-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-14,18,21,25-tetramethyl-8,11,28,31-tetraoxabicyclo[37.2.1]dotetracontan-29-yl] hydrogen phosphate.

What is the SMILES notation for sodium [(1S,10S,14R,25R,29S,39S)-10-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-14,18,21,25-tetramethyl-8,11,28,31-tetraoxabicyclo[37.2.1]dotetracontan-29-yl] hydrogen phosphate?

The canonical SMILES for sodium [(1S,10S,14R,25R,29S,39S)-10-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-14,18,21,25-tetramethyl-8,11,28,31-tetraoxabicyclo[37.2.1]dotetracontan-29-yl] hydrogen phosphate is CC1CCC[C@@H](C)CCO[C@H](CO[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)COCCCCCC[C@H]2CC[C@H](CCCCCCCOC[C@H](OP(=O)([O-])O)OCC[C@H](C)CCCC(C)CC1)C2.[Na+].

What is the InChIKey of sodium [(1S,10S,14R,25R,29S,39S)-10-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-14,18,21,25-tetramethyl-8,11,28,31-tetraoxabicyclo[37.2.1]dotetracontan-29-yl] hydrogen phosphate?

The InChIKey is WAIRJOOKZOJCMD-OARFJLNLSA-M. The full InChI is InChI=1S/C49H95O14P.Na/c1-37-16-14-18-39(3)26-30-59-43(35-61-49-47(53)46(52)48(62-49)44(51)33-50)34-57-28-13-9-7-11-21-42-25-24-41(32-42)20-10-6-5-8-12-29-58-36-45(63-64(54,55)56)60-31-27-40(4)19-15-17-38(2)23-22-37;/h37-53H,5-36H2,1-4H3,(H2,54,55,56);/q;+1/p-1/t37?,38?,39-,40-,41+,42+,43+,44-,45+,46-,47-,48+,49-;/m1./s1.

What are the key properties of sodium [(1S,10S,14R,25R,29S,39S)-10-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-14,18,21,25-tetramethyl-8,11,28,31-tetraoxabicyclo[37.2.1]dotetracontan-29-yl] hydrogen phosphate?

sodium [(1S,10S,14R,25R,29S,39S)-10-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-14,18,21,25-tetramethyl-8,11,28,31-tetraoxabicyclo[37.2.1]dotetracontan-29-yl] hydrogen phosphate has a molecular weight of 961.24 g/mol, XLogP of 5.21, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(1S,10S,14R,25R,29S,39S)-10-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-14,18,21,25-tetramethyl-8,11,28,31-tetraoxabicyclo[37.2.1]dotetracontan-29-yl] hydrogen phosphate is sourced from PubChem (CID 101160761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).