disodium;[(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12S,13R,16S)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate

C55H84Na2O28S2 — CID 164619785

About disodium;[(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12S,13R,16S)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate

disodium;[(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12S,13R,16S)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate (PubChem CID 164619785) has the molecular formula C55H84Na2O28S2 and a molecular weight of 1303.36 g/mol. Its IUPAC name is disodium;[(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12S,13R,16S)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate.

Molecular Properties

• Compound Name: disodium;[(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12S,13R,16S)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate
• PubChem CID: 164619785
• Molecular Formula: C55H84Na2O28S2
• Molecular Weight: 1303.36 g/mol
• Exact Mass: 1302.44
• IUPAC Name: disodium;[(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12S,13R,16S)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate
• SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4[C@H](O[C@H]5CC[C@@]6(C)C(CC=C7[C@H]6CC[C@]68C(=O)O[C@@](C)(CCC=C(C)C)[C@H]6[C@@H](OC(C)=O)C[C@@]78C)C5(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]4O)O[C@@H]3C)OC[C@H]2O)O[C@H](CO)[C@H]1O.[Na+].[Na+]
• InChI: InChI=1S/C55H86O28S2.2Na/c1-24(2)12-11-17-54(9)45-30(75-26(4)57)20-53(8)28-13-14-33-51(5,6)34(16-18-52(33,7)27(28)15-19-55(45,53)50(64)81-54)77-48-43(36(60)32(23-73-48)82-84(65,66)67)80-49-44(83-85(68,69)70)37(61)40(25(3)74-49)78-46-38(62)41(29(58)22-72-46)79-47-39(63)42(71-10)35(59)31(21-56)76-47;;/h12-13,25,27,29-49,56,58-63H,11,14-23H2,1-10H3,(H,65,66,67)(H,68,69,70);;/q;2*+1/p-2/t25-,27-,29-,30+,31-,32-,33?,34+,35-,36+,37+,38-,39-,40-,41+,42+,43-,44-,45-,46+,47+,48+,49+,52-,53+,54+,55-;;/m1../s1
• InChIKey: GEUZVICMXONVRK-QGYNWUHPSA-L
• XLogP: -6.23
• TPSA: 410.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.36
LogP ≤ 5	-6.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

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 disodium;[(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12S,13R,16S)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate?

The IUPAC name of disodium;[(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12S,13R,16S)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate (CID 164619785) is disodium;[(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12S,13R,16S)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate.

What is the SMILES notation for disodium;[(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12S,13R,16S)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate?

The canonical SMILES for disodium;[(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12S,13R,16S)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate is CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4[C@H](O[C@H]5CC[C@@]6(C)C(CC=C7[C@H]6CC[C@]68C(=O)O[C@@](C)(CCC=C(C)C)[C@H]6[C@@H](OC(C)=O)C[C@@]78C)C5(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]4O)O[C@@H]3C)OC[C@H]2O)O[C@H](CO)[C@H]1O.[Na+].[Na+].

What is the InChIKey of disodium;[(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12S,13R,16S)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate?

The InChIKey is GEUZVICMXONVRK-QGYNWUHPSA-L. The full InChI is InChI=1S/C55H86O28S2.2Na/c1-24(2)12-11-17-54(9)45-30(75-26(4)57)20-53(8)28-13-14-33-51(5,6)34(16-18-52(33,7)27(28)15-19-55(45,53)50(64)81-54)77-48-43(36(60)32(23-73-48)82-84(65,66)67)80-49-44(83-85(68,69)70)37(61)40(25(3)74-49)78-46-38(62)41(29(58)22-72-46)79-47-39(63)42(71-10)35(59)31(21-56)76-47;;/h12-13,25,27,29-49,56,58-63H,11,14-23H2,1-10H3,(H,65,66,67)(H,68,69,70);;/q;2*+1/p-2/t25-,27-,29-,30+,31-,32-,33?,34+,35-,36+,37+,38-,39-,40-,41+,42+,43-,44-,45-,46+,47+,48+,49+,52-,53+,54+,55-;;/m1../s1.

What are the key properties of disodium;[(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12S,13R,16S)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate?

disodium;[(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12S,13R,16S)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate has a molecular weight of 1303.36 g/mol, XLogP of -6.23, 18 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12S,13R,16S)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate is sourced from PubChem (CID 164619785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).