[5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methyl-5-oxopentan-2-yl] acetate

C56H88O26 — CID 163104961

IUPAC[5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methyl-5-oxopentan-2-yl] acetate
SMILESCO[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)C7=C[C@H](O)[C@]89C(=O)O[C@@](C)(C(=O)CCC(C)(C)OC(C)=O)[C@H]8CC[C@@]9(C)[C@@H]7CC[C@H]6C5(C)C)OC[C@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C56H88O26/c1-23(60)81-51(2,3)15-13-32(62)55(8)31-12-17-54(7)24-10-11-30-52(4,5)34(14-16-53(30,6)25(24)18-33(63)56(31,54)50(71)82-55)77-49-45(35(64)26(61)22-73-49)80-46-39(68)38(67)42(29(21-59)76-46)78-48-41(70)44(37(66)28(20-58)75-48)79-47-40(69)43(72-9)36(65)27(19-57)74-47/h18,24,26-31,33-49,57-59,61,63-70H,10-17,19-22H2,1-9H3/t24-,26+,27-,28-,29-,30+,31-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,49+,53-,54+,55-,56+/m1/s1
InChIKeyLUOVUDBTXOVKBZ-SLGAEXNLSA-N
MW1177.29 g/mol
LogP-2.50
Rot. Bonds17

About [5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methyl-5-oxopentan-2-yl] acetate

[5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methyl-5-oxopentan-2-yl] acetate (PubChem CID 163104961) has the molecular formula C56H88O26 and a molecular weight of 1177.29 g/mol. Its IUPAC name is [5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methyl-5-oxopentan-2-yl] acetate.

Molecular Properties

Compound Name[5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methyl-5-oxopentan-2-yl] acetate
PubChem CID163104961
Molecular FormulaC56H88O26
Molecular Weight1177.29 g/mol
Exact Mass1176.56
IUPAC Name[5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methyl-5-oxopentan-2-yl] acetate
SMILESCO[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)C7=C[C@H](O)[C@]89C(=O)O[C@@](C)(C(=O)CCC(C)(C)OC(C)=O)[C@H]8CC[C@@]9(C)[C@@H]7CC[C@H]6C5(C)C)OC[C@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C56H88O26/c1-23(60)81-51(2,3)15-13-32(62)55(8)31-12-17-54(7)24-10-11-30-52(4,5)34(14-16-53(30,6)25(24)18-33(63)56(31,54)50(71)82-55)77-49-45(35(64)26(61)22-73-49)80-46-39(68)38(67)42(29(21-59)76-46)78-48-41(70)44(37(66)28(20-58)75-48)79-47-40(69)43(72-9)36(65)27(19-57)74-47/h18,24,26-31,33-49,57-59,61,63-70H,10-17,19-22H2,1-9H3/t24-,26+,27-,28-,29-,30+,31-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,49+,53-,54+,55-,56+/m1/s1
InChIKeyLUOVUDBTXOVKBZ-SLGAEXNLSA-N
XLogP-2.50
TPSA395.50 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.29
LogP ≤ 5-2.50
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze [5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methyl-5-oxopentan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methyl-5-oxopentan-2-yl] acetate?
The IUPAC name of [5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methyl-5-oxopentan-2-yl] acetate (CID 163104961) is [5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methyl-5-oxopentan-2-yl] acetate.
What is the SMILES notation for [5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methyl-5-oxopentan-2-yl] acetate?
The canonical SMILES for [5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methyl-5-oxopentan-2-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)C7=C[C@H](O)[C@]89C(=O)O[C@@](C)(C(=O)CCC(C)(C)OC(C)=O)[C@H]8CC[C@@]9(C)[C@@H]7CC[C@H]6C5(C)C)OC[C@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O.
What is the InChIKey of [5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methyl-5-oxopentan-2-yl] acetate?
The InChIKey is LUOVUDBTXOVKBZ-SLGAEXNLSA-N. The full InChI is InChI=1S/C56H88O26/c1-23(60)81-51(2,3)15-13-32(62)55(8)31-12-17-54(7)24-10-11-30-52(4,5)34(14-16-53(30,6)25(24)18-33(63)56(31,54)50(71)82-55)77-49-45(35(64)26(61)22-73-49)80-46-39(68)38(67)42(29(21-59)76-46)78-48-41(70)44(37(66)28(20-58)75-48)79-47-40(69)43(72-9)36(65)27(19-57)74-47/h18,24,26-31,33-49,57-59,61,63-70H,10-17,19-22H2,1-9H3/t24-,26+,27-,28-,29-,30+,31-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,49+,53-,54+,55-,56+/m1/s1.
What are the key properties of [5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methyl-5-oxopentan-2-yl] acetate?
[5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methyl-5-oxopentan-2-yl] acetate has a molecular weight of 1177.29 g/mol, XLogP of -2.50, 17 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methyl-5-oxopentan-2-yl] acetate is sourced from PubChem (CID 163104961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).