[(2S,4S,5S,6S,9R,12R,13R,16S,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate

C55H86O26S — CID 163141839

About [(2S,4S,5S,6S,9R,12R,13R,16S,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate

[(2S,4S,5S,6S,9R,12R,13R,16S,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate (PubChem CID 163141839) has the molecular formula C55H86O26S and a molecular weight of 1195.33 g/mol. Its IUPAC name is [(2S,4S,5S,6S,9R,12R,13R,16S,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate.

Molecular Properties

• Compound Name: [(2S,4S,5S,6S,9R,12R,13R,16S,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
• PubChem CID: 163141839
• Molecular Formula: C55H86O26S
• Molecular Weight: 1195.33 g/mol
• Exact Mass: 1194.51
• IUPAC Name: [(2S,4S,5S,6S,9R,12R,13R,16S,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
• 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](O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)[C@H]7CC[C@@]89C(=O)O[C@@](C)(C/C=C/C(C)(C)O)[C@@H]8[C@@H](OC(C)=O)C[C@@]9(C)C7=CC[C@H]6C5(C)C)OC[C@@H](OS(=O)(=O)O)[C@@H]4O)O[C@@H]3C)O[C@H](CO)[C@H]2O)OC[C@H]1O
• InChI: InChI=1S/C55H86O26S/c1-24-40(77-47-39(64)42(34(59)30(21-56)75-47)78-45-38(63)41(70-10)28(58)22-71-45)36(61)37(62)46(73-24)79-43-35(60)31(81-82(67,68)69)23-72-48(43)76-33-15-18-52(7)26-14-19-55-44(54(9,80-49(55)65)17-11-16-50(3,4)66)29(74-25(2)57)20-53(55,8)27(26)12-13-32(52)51(33,5)6/h11-12,16,24,26,28-48,56,58-64,66H,13-15,17-23H2,1-10H3,(H,67,68,69)/b16-11+/t24-,26+,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,46+,47+,48+,52-,53+,54+,55+/m1/s1
• InChIKey: KBMCJHSAIWOYFI-VBJHMLJPSA-N
• XLogP: -0.41
• TPSA: 381.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.33
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S,6S,9R,12R,13R,16S,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate?

The IUPAC name of [(2S,4S,5S,6S,9R,12R,13R,16S,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate (CID 163141839) is [(2S,4S,5S,6S,9R,12R,13R,16S,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate.

What is the SMILES notation for [(2S,4S,5S,6S,9R,12R,13R,16S,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate?

The canonical SMILES for [(2S,4S,5S,6S,9R,12R,13R,16S,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate 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](O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)[C@H]7CC[C@@]89C(=O)O[C@@](C)(C/C=C/C(C)(C)O)[C@@H]8[C@@H](OC(C)=O)C[C@@]9(C)C7=CC[C@H]6C5(C)C)OC[C@@H](OS(=O)(=O)O)[C@@H]4O)O[C@@H]3C)O[C@H](CO)[C@H]2O)OC[C@H]1O.

What is the InChIKey of [(2S,4S,5S,6S,9R,12R,13R,16S,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate?

The InChIKey is KBMCJHSAIWOYFI-VBJHMLJPSA-N. The full InChI is InChI=1S/C55H86O26S/c1-24-40(77-47-39(64)42(34(59)30(21-56)75-47)78-45-38(63)41(70-10)28(58)22-71-45)36(61)37(62)46(73-24)79-43-35(60)31(81-82(67,68)69)23-72-48(43)76-33-15-18-52(7)26-14-19-55-44(54(9,80-49(55)65)17-11-16-50(3,4)66)29(74-25(2)57)20-53(55,8)27(26)12-13-32(52)51(33,5)6/h11-12,16,24,26,28-48,56,58-64,66H,13-15,17-23H2,1-10H3,(H,67,68,69)/b16-11+/t24-,26+,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,46+,47+,48+,52-,53+,54+,55+/m1/s1.

What are the key properties of [(2S,4S,5S,6S,9R,12R,13R,16S,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate?

[(2S,4S,5S,6S,9R,12R,13R,16S,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate has a molecular weight of 1195.33 g/mol, XLogP of -0.41, 16 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5S,6S,9R,12R,13R,16S,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate is sourced from PubChem (CID 163141839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).