sodium [(3R,6S)-6-[[(2S,4S,6S,9S,12S,13R,16S,18R)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-[(1Z)-4-methylpenta-1,3-dienyl]-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate

C54H81NaO25S — CID 23637271

About sodium [(3R,6S)-6-[[(2S,4S,6S,9S,12S,13R,16S,18R)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-[(1Z)-4-methylpenta-1,3-dienyl]-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate

sodium [(3R,6S)-6-[[(2S,4S,6S,9S,12S,13R,16S,18R)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-[(1Z)-4-methylpenta-1,3-dienyl]-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate (PubChem CID 23637271) has the molecular formula C54H81NaO25S and a molecular weight of 1185.27 g/mol. Its IUPAC name is sodium [(3R,6S)-6-[[(2S,4S,6S,9S,12S,13R,16S,18R)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-[(1Z)-4-methylpenta-1,3-dienyl]-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate.

Molecular Properties

• Compound Name: sodium [(3R,6S)-6-[[(2S,4S,6S,9S,12S,13R,16S,18R)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-[(1Z)-4-methylpenta-1,3-dienyl]-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate
• PubChem CID: 23637271
• Molecular Formula: C54H81NaO25S
• Molecular Weight: 1185.27 g/mol
• Exact Mass: 1184.47
• IUPAC Name: sodium [(3R,6S)-6-[[(2S,4S,6S,9S,12S,13R,16S,18R)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-[(1Z)-4-methylpenta-1,3-dienyl]-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate
• SMILES: COC1C(O)[C@H](OC2C(O)[C@H](O[C@@H]3CO[C@@H](OC4C(O)[C@H](OS(=O)(=O)[O-])CO[C@H]4O[C@H]4CC[C@]5(C)[C@@H]6CC[C@]78C(=O)O[C@@](C)(/C=C\C=C(C)C)C7C(OC(C)=O)C[C@@]8(C)C6=CC[C@H]5C4(C)C)C(O)C3O)OC[C@H]2O)OC(CO)[C@H]1O.[Na+]
• InChI: InChI=1S/C54H82O25S.Na/c1-24(2)11-10-16-53(8)44-29(72-25(3)56)19-52(7)27-12-13-33-50(4,5)34(15-17-51(33,6)26(27)14-18-54(44,52)49(64)78-53)75-48-43(37(60)32(23-71-48)79-80(65,66)67)77-45-38(61)35(58)31(22-70-45)74-46-39(62)41(28(57)21-69-46)76-47-40(63)42(68-9)36(59)30(20-55)73-47;/h10-12,16,26,28-48,55,57-63H,13-15,17-23H2,1-9H3,(H,65,66,67);/q;+1/p-1/b16-10-;/t26-,28-,29?,30?,31-,32-,33+,34+,35?,36-,37?,38?,39?,40?,41?,42?,43?,44?,45+,46+,47+,48+,51-,52+,53+,54-;/m1./s1
• InChIKey: GSNVDJCBEWNEOM-WGCWDNTRSA-M
• XLogP: -3.33
• TPSA: 363.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.27
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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,6S)-6-[[(2S,4S,6S,9S,12S,13R,16S,18R)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-[(1Z)-4-methylpenta-1,3-dienyl]-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate?

The IUPAC name of sodium [(3R,6S)-6-[[(2S,4S,6S,9S,12S,13R,16S,18R)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-[(1Z)-4-methylpenta-1,3-dienyl]-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate (CID 23637271) is sodium [(3R,6S)-6-[[(2S,4S,6S,9S,12S,13R,16S,18R)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-[(1Z)-4-methylpenta-1,3-dienyl]-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate.

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

The canonical SMILES for sodium [(3R,6S)-6-[[(2S,4S,6S,9S,12S,13R,16S,18R)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-[(1Z)-4-methylpenta-1,3-dienyl]-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate is COC1C(O)[C@H](OC2C(O)[C@H](O[C@@H]3CO[C@@H](OC4C(O)[C@H](OS(=O)(=O)[O-])CO[C@H]4O[C@H]4CC[C@]5(C)[C@@H]6CC[C@]78C(=O)O[C@@](C)(/C=C\C=C(C)C)C7C(OC(C)=O)C[C@@]8(C)C6=CC[C@H]5C4(C)C)C(O)C3O)OC[C@H]2O)OC(CO)[C@H]1O.[Na+].

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

The InChIKey is GSNVDJCBEWNEOM-WGCWDNTRSA-M. The full InChI is InChI=1S/C54H82O25S.Na/c1-24(2)11-10-16-53(8)44-29(72-25(3)56)19-52(7)27-12-13-33-50(4,5)34(15-17-51(33,6)26(27)14-18-54(44,52)49(64)78-53)75-48-43(37(60)32(23-71-48)79-80(65,66)67)77-45-38(61)35(58)31(22-70-45)74-46-39(62)41(28(57)21-69-46)76-47-40(63)42(68-9)36(59)30(20-55)73-47;/h10-12,16,26,28-48,55,57-63H,13-15,17-23H2,1-9H3,(H,65,66,67);/q;+1/p-1/b16-10-;/t26-,28-,29?,30?,31-,32-,33+,34+,35?,36-,37?,38?,39?,40?,41?,42?,43?,44?,45+,46+,47+,48+,51-,52+,53+,54-;/m1./s1.

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

sodium [(3R,6S)-6-[[(2S,4S,6S,9S,12S,13R,16S,18R)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-[(1Z)-4-methylpenta-1,3-dienyl]-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate has a molecular weight of 1185.27 g/mol, XLogP of -3.33, 15 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(3R,6S)-6-[[(2S,4S,6S,9S,12S,13R,16S,18R)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-[(1Z)-4-methylpenta-1,3-dienyl]-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate is sourced from PubChem (CID 23637271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).