[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19R,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate

C48H82O20 — CID 11766459

About [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19R,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate

[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19R,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate (PubChem CID 11766459) has the molecular formula C48H82O20 and a molecular weight of 979.16 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19R,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19R,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate
• PubChem CID: 11766459
• Molecular Formula: C48H82O20
• Molecular Weight: 979.16 g/mol
• Exact Mass: 978.54
• IUPAC Name: [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19R,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate
• SMILES: CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O1)O[C@H]3C)O[C@@H](C)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OC(=O)C(C)C
• InChI: InChI=1S/C48H82O20/c1-10-11-17-20-29-21-18-15-13-12-14-16-19-22-30(49)63-41-36(55)47(66-38-26(7)58-45(62-29)33(52)32(38)51)60-28(9)40(41)68-48-42(65-44(57)24(4)5)35(54)39(27(8)61-48)67-46-34(53)31(50)37(25(6)59-46)64-43(56)23(2)3/h23-29,31-42,45-48,50-55H,10-22H2,1-9H3/t25-,26-,27-,28-,29+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41-,42+,45-,46-,47-,48-/m0/s1
• InChIKey: VTTAWLYKUVJDMQ-HRBZNTQSSA-N
• XLogP: 2.82
• TPSA: 274.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.16
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19R,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate?

The IUPAC name of [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19R,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate (CID 11766459) is [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19R,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate.

What is the SMILES notation for [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19R,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate?

The canonical SMILES for [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19R,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate is CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O1)O[C@H]3C)O[C@@H](C)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OC(=O)C(C)C.

What is the InChIKey of [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19R,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate?

The InChIKey is VTTAWLYKUVJDMQ-HRBZNTQSSA-N. The full InChI is InChI=1S/C48H82O20/c1-10-11-17-20-29-21-18-15-13-12-14-16-19-22-30(49)63-41-36(55)47(66-38-26(7)58-45(62-29)33(52)32(38)51)60-28(9)40(41)68-48-42(65-44(57)24(4)5)35(54)39(27(8)61-48)67-46-34(53)31(50)37(25(6)59-46)64-43(56)23(2)3/h23-29,31-42,45-48,50-55H,10-22H2,1-9H3/t25-,26-,27-,28-,29+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41-,42+,45-,46-,47-,48-/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19R,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate?

[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19R,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate has a molecular weight of 979.16 g/mol, XLogP of 2.82, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19R,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 11766459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).