sodium [(4S,6S,7R,8R,9S,13S,16S,19S)-16-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-6-[(1S,2S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-19-yl] sulfate

C34H53NaO14S — CID 23665208

About sodium [(4S,6S,7R,8R,9S,13S,16S,19S)-16-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-6-[(1S,2S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-19-yl] sulfate

sodium [(4S,6S,7R,8R,9S,13S,16S,19S)-16-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-6-[(1S,2S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-19-yl] sulfate (PubChem CID 23665208) has the molecular formula C34H53NaO14S and a molecular weight of 740.84 g/mol. Its IUPAC name is sodium [(4S,6S,7R,8R,9S,13S,16S,19S)-16-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-6-[(1S,2S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-19-yl] sulfate.

Molecular Properties

• Compound Name: sodium [(4S,6S,7R,8R,9S,13S,16S,19S)-16-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-6-[(1S,2S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-19-yl] sulfate
• PubChem CID: 23665208
• Molecular Formula: C34H53NaO14S
• Molecular Weight: 740.84 g/mol
• Exact Mass: 740.31
• IUPAC Name: sodium [(4S,6S,7R,8R,9S,13S,16S,19S)-16-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-6-[(1S,2S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-19-yl] sulfate
• SMILES: CC(C)[C@H](C)[C@H](O)[C@@H]1O[C@H]2CC3C4C[C@H](OS(=O)(=O)[O-])C5C[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4=CC[C@]3(C)[C@H]2[C@@]1(C)O.[Na+]
• InChI: InChI=1S/C34H54O14S.Na/c1-14(2)15(3)23(35)29-34(6,41)28-22(46-29)13-19-17-12-21(48-49(42,43)44)20-11-16(7-9-32(20,4)18(17)8-10-33(19,28)5)45-31-26(38)24(36)25(37)27(47-31)30(39)40;/h8,14-17,19-29,31,35-38,41H,7,9-13H2,1-6H3,(H,39,40)(H,42,43,44);/q;+1/p-1/t15-,16-,17?,19?,20?,21-,22-,23-,24-,25-,26+,27-,28-,29-,31+,32+,33-,34+;/m0./s1
• InChIKey: VKBSSNLNUXAJJL-FCCHTCNZSA-M
• XLogP: -1.92
• TPSA: 232.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.84
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', '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 [(4S,6S,7R,8R,9S,13S,16S,19S)-16-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-6-[(1S,2S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-19-yl] sulfate?

The IUPAC name of sodium [(4S,6S,7R,8R,9S,13S,16S,19S)-16-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-6-[(1S,2S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-19-yl] sulfate (CID 23665208) is sodium [(4S,6S,7R,8R,9S,13S,16S,19S)-16-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-6-[(1S,2S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-19-yl] sulfate.

What is the SMILES notation for sodium [(4S,6S,7R,8R,9S,13S,16S,19S)-16-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-6-[(1S,2S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-19-yl] sulfate?

The canonical SMILES for sodium [(4S,6S,7R,8R,9S,13S,16S,19S)-16-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-6-[(1S,2S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-19-yl] sulfate is CC(C)[C@H](C)[C@H](O)[C@@H]1O[C@H]2CC3C4C[C@H](OS(=O)(=O)[O-])C5C[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4=CC[C@]3(C)[C@H]2[C@@]1(C)O.[Na+].

What is the InChIKey of sodium [(4S,6S,7R,8R,9S,13S,16S,19S)-16-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-6-[(1S,2S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-19-yl] sulfate?

The InChIKey is VKBSSNLNUXAJJL-FCCHTCNZSA-M. The full InChI is InChI=1S/C34H54O14S.Na/c1-14(2)15(3)23(35)29-34(6,41)28-22(46-29)13-19-17-12-21(48-49(42,43)44)20-11-16(7-9-32(20,4)18(17)8-10-33(19,28)5)45-31-26(38)24(36)25(37)27(47-31)30(39)40;/h8,14-17,19-29,31,35-38,41H,7,9-13H2,1-6H3,(H,39,40)(H,42,43,44);/q;+1/p-1/t15-,16-,17?,19?,20?,21-,22-,23-,24-,25-,26+,27-,28-,29-,31+,32+,33-,34+;/m0./s1.

What are the key properties of sodium [(4S,6S,7R,8R,9S,13S,16S,19S)-16-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-6-[(1S,2S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-19-yl] sulfate?

sodium [(4S,6S,7R,8R,9S,13S,16S,19S)-16-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-6-[(1S,2S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-19-yl] sulfate has a molecular weight of 740.84 g/mol, XLogP of -1.92, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(4S,6S,7R,8R,9S,13S,16S,19S)-16-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-6-[(1S,2S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-19-yl] sulfate is sourced from PubChem (CID 23665208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).