[(2S,3R,4R,5R,6S)-6-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl] (2S)-2-methylbutanoate

C66H112O30 — CID 10329109

About [(2S,3R,4R,5R,6S)-6-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl] (2S)-2-methylbutanoate

[(2S,3R,4R,5R,6S)-6-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl] (2S)-2-methylbutanoate (PubChem CID 10329109) has the molecular formula C66H112O30 and a molecular weight of 1385.59 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-6-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl] (2S)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6S)-6-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl] (2S)-2-methylbutanoate
• PubChem CID: 10329109
• Molecular Formula: C66H112O30
• Molecular Weight: 1385.59 g/mol
• Exact Mass: 1384.72
• IUPAC Name: [(2S,3R,4R,5R,6S)-6-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl] (2S)-2-methylbutanoate
• SMILES: CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O1)O[C@H](CO)[C@@H](O)[C@@H]5O)[C@@H]4O[C@@H]1O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]1OC(=O)[C@@H](C)CC)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]3OC(=O)[C@@H](C)CC)O[C@H](CO)[C@@H](O)[C@@H]2O
• InChI: InChI=1S/C66H112O30/c1-11-16-22-25-37-26-23-20-18-17-19-21-24-27-42(70)89-54-46(74)43(71)38(28-67)85-63(54)82-31-41-51(91-59(79)33(7)13-3)53(92-60(80)34(8)14-4)49(77)62(88-41)94-52-45(73)40(30-69)87-66(95-55-47(75)44(72)39(29-68)86-65(55)84-37)57(52)96-64-56(93-61(81)35(9)15-5)48(76)50(36(10)83-64)90-58(78)32(6)12-2/h32-41,43-57,62-69,71-77H,11-31H2,1-10H3/t32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,43+,44+,45+,46-,47-,48+,49+,50-,51+,52-,53+,54+,55+,56+,57+,62-,63+,64-,65+,66-/m0/s1
• InChIKey: MQNTUHJXSGSICT-CARFNCIOSA-N
• XLogP: 1.54
• TPSA: 426.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.59
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

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,4R,5R,6S)-6-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl] (2S)-2-methylbutanoate?

The IUPAC name of [(2S,3R,4R,5R,6S)-6-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl] (2S)-2-methylbutanoate (CID 10329109) is [(2S,3R,4R,5R,6S)-6-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl] (2S)-2-methylbutanoate.

What is the SMILES notation for [(2S,3R,4R,5R,6S)-6-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl] (2S)-2-methylbutanoate?

The canonical SMILES for [(2S,3R,4R,5R,6S)-6-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl] (2S)-2-methylbutanoate is CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O1)O[C@H](CO)[C@@H](O)[C@@H]5O)[C@@H]4O[C@@H]1O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]1OC(=O)[C@@H](C)CC)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]3OC(=O)[C@@H](C)CC)O[C@H](CO)[C@@H](O)[C@@H]2O.

What is the InChIKey of [(2S,3R,4R,5R,6S)-6-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl] (2S)-2-methylbutanoate?

The InChIKey is MQNTUHJXSGSICT-CARFNCIOSA-N. The full InChI is InChI=1S/C66H112O30/c1-11-16-22-25-37-26-23-20-18-17-19-21-24-27-42(70)89-54-46(74)43(71)38(28-67)85-63(54)82-31-41-51(91-59(79)33(7)13-3)53(92-60(80)34(8)14-4)49(77)62(88-41)94-52-45(73)40(30-69)87-66(95-55-47(75)44(72)39(29-68)86-65(55)84-37)57(52)96-64-56(93-61(81)35(9)15-5)48(76)50(36(10)83-64)90-58(78)32(6)12-2/h32-41,43-57,62-69,71-77H,11-31H2,1-10H3/t32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,43+,44+,45+,46-,47-,48+,49+,50-,51+,52-,53+,54+,55+,56+,57+,62-,63+,64-,65+,66-/m0/s1.

What are the key properties of [(2S,3R,4R,5R,6S)-6-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl] (2S)-2-methylbutanoate?

[(2S,3R,4R,5R,6S)-6-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl] (2S)-2-methylbutanoate has a molecular weight of 1385.59 g/mol, XLogP of 1.54, 21 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6S)-6-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 10329109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).