[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,14R,15R,16R)-4,6,14-trihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

C43H72O17 — CID 162852418

About [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,14R,15R,16R)-4,6,14-trihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,14R,15R,16R)-4,6,14-trihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate (PubChem CID 162852418) has the molecular formula C43H72O17 and a molecular weight of 861.03 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,14R,15R,16R)-4,6,14-trihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,14R,15R,16R)-4,6,14-trihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
• PubChem CID: 162852418
• Molecular Formula: C43H72O17
• Molecular Weight: 861.03 g/mol
• Exact Mass: 860.48
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,14R,15R,16R)-4,6,14-trihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
• SMILES: CC(C)[C@](O)(CC[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C43H72O17/c1-19(2)42(56,18-57-35-33(53)31(51)29(49)22(15-44)58-35)10-9-20(3)28-21(46)14-39(5)24-7-8-25-40(6,37(55)60-36-34(54)32(52)30(50)23(16-45)59-36)26(47)13-27(48)43(25)17-41(24,43)12-11-38(28,39)4/h19-36,44-54,56H,7-18H2,1-6H3/t20-,21-,22-,23-,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,38-,39+,40+,41+,42+,43-/m1/s1
• InChIKey: JRBZRACFBGYSHE-AXDHVKOUSA-N
• XLogP: -1.33
• TPSA: 296.75 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.03
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,14R,15R,16R)-4,6,14-trihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate?

The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,14R,15R,16R)-4,6,14-trihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate (CID 162852418) is [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,14R,15R,16R)-4,6,14-trihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,14R,15R,16R)-4,6,14-trihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,14R,15R,16R)-4,6,14-trihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate is CC(C)[C@](O)(CC[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,14R,15R,16R)-4,6,14-trihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate?

The InChIKey is JRBZRACFBGYSHE-AXDHVKOUSA-N. The full InChI is InChI=1S/C43H72O17/c1-19(2)42(56,18-57-35-33(53)31(51)29(49)22(15-44)58-35)10-9-20(3)28-21(46)14-39(5)24-7-8-25-40(6,37(55)60-36-34(54)32(52)30(50)23(16-45)59-36)26(47)13-27(48)43(25)17-41(24,43)12-11-38(28,39)4/h19-36,44-54,56H,7-18H2,1-6H3/t20-,21-,22-,23-,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,38-,39+,40+,41+,42+,43-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,14R,15R,16R)-4,6,14-trihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate?

[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,14R,15R,16R)-4,6,14-trihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate has a molecular weight of 861.03 g/mol, XLogP of -1.33, 12 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,14R,15R,16R)-4,6,14-trihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate is sourced from PubChem (CID 162852418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).