sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxan-2-yl]methyl sulfate

C27H47NaO12S — CID 102418618

About sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxan-2-yl]methyl sulfate

sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxan-2-yl]methyl sulfate (PubChem CID 102418618) has the molecular formula C27H47NaO12S and a molecular weight of 618.72 g/mol. Its IUPAC name is sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxan-2-yl]methyl sulfate.

Molecular Properties

• Compound Name: sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxan-2-yl]methyl sulfate
• PubChem CID: 102418618
• Molecular Formula: C27H47NaO12S
• Molecular Weight: 618.72 g/mol
• Exact Mass: 618.27
• IUPAC Name: sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxan-2-yl]methyl sulfate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+]
• InChI: InChI=1S/C27H48O12S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)36-18-21(28)19-37-27-26(32)25(31)24(30)22(39-27)20-38-40(33,34)35;/h6-7,9-10,21-22,24-28,30-32H,2-5,8,11-20H2,1H3,(H,33,34,35);/q;+1/p-1/b7-6-,10-9-;/t21-,22-,24-,25+,26-,27+;/m1./s1
• InChIKey: GBYSNFKCCMLRKR-YYZFRIICSA-M
• XLogP: -0.99
• TPSA: 192.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.72
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxan-2-yl]methyl sulfate?

The IUPAC name of sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxan-2-yl]methyl sulfate (CID 102418618) is sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxan-2-yl]methyl sulfate.

What is the SMILES notation for sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxan-2-yl]methyl sulfate?

The canonical SMILES for sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxan-2-yl]methyl sulfate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+].

What is the InChIKey of sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxan-2-yl]methyl sulfate?

The InChIKey is GBYSNFKCCMLRKR-YYZFRIICSA-M. The full InChI is InChI=1S/C27H48O12S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)36-18-21(28)19-37-27-26(32)25(31)24(30)22(39-27)20-38-40(33,34)35;/h6-7,9-10,21-22,24-28,30-32H,2-5,8,11-20H2,1H3,(H,33,34,35);/q;+1/p-1/b7-6-,10-9-;/t21-,22-,24-,25+,26-,27+;/m1./s1.

What are the key properties of sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxan-2-yl]methyl sulfate?

sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxan-2-yl]methyl sulfate has a molecular weight of 618.72 g/mol, XLogP of -0.99, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxan-2-yl]methyl sulfate is sourced from PubChem (CID 102418618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).