sodium [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] sulfate

C54H83NaO27S — CID 23715792

About sodium [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] sulfate

sodium [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] sulfate (PubChem CID 23715792) has the molecular formula C54H83NaO27S and a molecular weight of 1219.29 g/mol. Its IUPAC name is sodium [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] sulfate.

Molecular Properties

• Compound Name: sodium [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] sulfate
• PubChem CID: 23715792
• Molecular Formula: C54H83NaO27S
• Molecular Weight: 1219.29 g/mol
• Exact Mass: 1218.47
• IUPAC Name: sodium [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] sulfate
• SMILES: C=C(C)[C@H]1[C@@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]13C(=O)O2.[Na+]
• InChI: InChI=1S/C54H84O27S.Na/c1-20(2)31-26-16-53(8)24-10-11-29-51(5,6)30(13-14-52(29,7)23(24)12-15-54(31,53)50(65)75-26)76-48-43(34(59)28(19-71-48)81-82(66,67)68)80-49-44(79-46-36(61)35(60)32(57)21(3)72-46)37(62)40(22(4)73-49)77-47-39(64)42(33(58)27(17-55)74-47)78-45-38(63)41(69-9)25(56)18-70-45;/h10,21-23,25-49,55-64H,1,11-19H2,2-9H3,(H,66,67,68);/q;+1/p-1/t21-,22-,23+,25-,26+,27-,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,49+,52-,53+,54-;/m1./s1
• InChIKey: YGLPAJKLZHUQIT-ZHQXMTOSSA-M
• XLogP: -5.36
• TPSA: 396.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.29
LogP ≤ 5	-5.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'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 [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] sulfate?

The IUPAC name of sodium [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] sulfate (CID 23715792) is sodium [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] sulfate.

What is the SMILES notation for sodium [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] sulfate?

The canonical SMILES for sodium [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] sulfate is C=C(C)[C@H]1[C@@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]13C(=O)O2.[Na+].

What is the InChIKey of sodium [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] sulfate?

The InChIKey is YGLPAJKLZHUQIT-ZHQXMTOSSA-M. The full InChI is InChI=1S/C54H84O27S.Na/c1-20(2)31-26-16-53(8)24-10-11-29-51(5,6)30(13-14-52(29,7)23(24)12-15-54(31,53)50(65)75-26)76-48-43(34(59)28(19-71-48)81-82(66,67)68)80-49-44(79-46-36(61)35(60)32(57)21(3)72-46)37(62)40(22(4)73-49)77-47-39(64)42(33(58)27(17-55)74-47)78-45-38(63)41(69-9)25(56)18-70-45;/h10,21-23,25-49,55-64H,1,11-19H2,2-9H3,(H,66,67,68);/q;+1/p-1/t21-,22-,23+,25-,26+,27-,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,49+,52-,53+,54-;/m1./s1.

What are the key properties of sodium [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] sulfate?

sodium [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] sulfate has a molecular weight of 1219.29 g/mol, XLogP of -5.36, 15 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] sulfate is sourced from PubChem (CID 23715792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).