[(1R,3S,5S,6S,7R,9S,11S,12R,13R,14R,16S,18S,19R,20R,21R,23R,25R,26S,27R,28R)-27-acetamido-6,12,13,19,20,26-hexahydroxy-5,11,18-trimethyl-25-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-28-yl] acetate

C34H55NO23 — CID 156615876

About [(1R,3S,5S,6S,7R,9S,11S,12R,13R,14R,16S,18S,19R,20R,21R,23R,25R,26S,27R,28R)-27-acetamido-6,12,13,19,20,26-hexahydroxy-5,11,18-trimethyl-25-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-28-yl] acetate

[(1R,3S,5S,6S,7R,9S,11S,12R,13R,14R,16S,18S,19R,20R,21R,23R,25R,26S,27R,28R)-27-acetamido-6,12,13,19,20,26-hexahydroxy-5,11,18-trimethyl-25-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-28-yl] acetate (PubChem CID 156615876) has the molecular formula C34H55NO23 and a molecular weight of 845.80 g/mol. Its IUPAC name is [(1R,3S,5S,6S,7R,9S,11S,12R,13R,14R,16S,18S,19R,20R,21R,23R,25R,26S,27R,28R)-27-acetamido-6,12,13,19,20,26-hexahydroxy-5,11,18-trimethyl-25-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-28-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3S,5S,6S,7R,9S,11S,12R,13R,14R,16S,18S,19R,20R,21R,23R,25R,26S,27R,28R)-27-acetamido-6,12,13,19,20,26-hexahydroxy-5,11,18-trimethyl-25-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-28-yl] acetate
• PubChem CID: 156615876
• Molecular Formula: C34H55NO23
• Molecular Weight: 845.80 g/mol
• Exact Mass: 845.32
• IUPAC Name: [(1R,3S,5S,6S,7R,9S,11S,12R,13R,14R,16S,18S,19R,20R,21R,23R,25R,26S,27R,28R)-27-acetamido-6,12,13,19,20,26-hexahydroxy-5,11,18-trimethyl-25-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-28-yl] acetate
• SMILES: CC(=O)N[C@H]1[C@H]2O[C@H]3[C@H](O[C@H]4[C@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]1[C@H](O)[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2)[C@@H]5OC(C)=O)O[C@@H](C)[C@H](O)[C@H]4O)O[C@@H](C)[C@H](O)[C@H]3O
• InChI: InChI=1S/C34H55NO23/c1-8-17(40)23(46)28-32(49-8)56-26-18(41)10(3)51-34(29(26)52-12(5)38)55-25-15(35-11(4)37)30(57-27-22(45)16(39)9(2)50-33(27)58-28)54-14(20(25)43)7-48-31-24(47)21(44)19(42)13(6-36)53-31/h8-10,13-34,36,39-47H,6-7H2,1-5H3,(H,35,37)/t8-,9-,10-,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-/m0/s1
• InChIKey: OLZAHVSYJILLPJ-ZRSOYEEUSA-N
• XLogP: -7.08
• TPSA: 350.00 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.80
LogP ≤ 5	-7.08
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,6S,7R,9S,11S,12R,13R,14R,16S,18S,19R,20R,21R,23R,25R,26S,27R,28R)-27-acetamido-6,12,13,19,20,26-hexahydroxy-5,11,18-trimethyl-25-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-28-yl] acetate?

The IUPAC name of [(1R,3S,5S,6S,7R,9S,11S,12R,13R,14R,16S,18S,19R,20R,21R,23R,25R,26S,27R,28R)-27-acetamido-6,12,13,19,20,26-hexahydroxy-5,11,18-trimethyl-25-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-28-yl] acetate (CID 156615876) is [(1R,3S,5S,6S,7R,9S,11S,12R,13R,14R,16S,18S,19R,20R,21R,23R,25R,26S,27R,28R)-27-acetamido-6,12,13,19,20,26-hexahydroxy-5,11,18-trimethyl-25-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-28-yl] acetate.

What is the SMILES notation for [(1R,3S,5S,6S,7R,9S,11S,12R,13R,14R,16S,18S,19R,20R,21R,23R,25R,26S,27R,28R)-27-acetamido-6,12,13,19,20,26-hexahydroxy-5,11,18-trimethyl-25-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-28-yl] acetate?

The canonical SMILES for [(1R,3S,5S,6S,7R,9S,11S,12R,13R,14R,16S,18S,19R,20R,21R,23R,25R,26S,27R,28R)-27-acetamido-6,12,13,19,20,26-hexahydroxy-5,11,18-trimethyl-25-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-28-yl] acetate is CC(=O)N[C@H]1[C@H]2O[C@H]3[C@H](O[C@H]4[C@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]1[C@H](O)[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2)[C@@H]5OC(C)=O)O[C@@H](C)[C@H](O)[C@H]4O)O[C@@H](C)[C@H](O)[C@H]3O.

What is the InChIKey of [(1R,3S,5S,6S,7R,9S,11S,12R,13R,14R,16S,18S,19R,20R,21R,23R,25R,26S,27R,28R)-27-acetamido-6,12,13,19,20,26-hexahydroxy-5,11,18-trimethyl-25-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-28-yl] acetate?

The InChIKey is OLZAHVSYJILLPJ-ZRSOYEEUSA-N. The full InChI is InChI=1S/C34H55NO23/c1-8-17(40)23(46)28-32(49-8)56-26-18(41)10(3)51-34(29(26)52-12(5)38)55-25-15(35-11(4)37)30(57-27-22(45)16(39)9(2)50-33(27)58-28)54-14(20(25)43)7-48-31-24(47)21(44)19(42)13(6-36)53-31/h8-10,13-34,36,39-47H,6-7H2,1-5H3,(H,35,37)/t8-,9-,10-,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-/m0/s1.

What are the key properties of [(1R,3S,5S,6S,7R,9S,11S,12R,13R,14R,16S,18S,19R,20R,21R,23R,25R,26S,27R,28R)-27-acetamido-6,12,13,19,20,26-hexahydroxy-5,11,18-trimethyl-25-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-28-yl] acetate?

[(1R,3S,5S,6S,7R,9S,11S,12R,13R,14R,16S,18S,19R,20R,21R,23R,25R,26S,27R,28R)-27-acetamido-6,12,13,19,20,26-hexahydroxy-5,11,18-trimethyl-25-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-28-yl] acetate has a molecular weight of 845.80 g/mol, XLogP of -7.08, 6 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,5S,6S,7R,9S,11S,12R,13R,14R,16S,18S,19R,20R,21R,23R,25R,26S,27R,28R)-27-acetamido-6,12,13,19,20,26-hexahydroxy-5,11,18-trimethyl-25-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-28-yl] acetate is sourced from PubChem (CID 156615876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).