N-[(1R,3S,5R,6S,7S,8S,10R,12R,13S,14S,15S,17S,18S,19S,20S,21R,24S,26R,27S,28R)-6,7,13,14,18,19,20,27-octahydroxy-5,12-bis(hydroxymethyl)-26-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,9,11,16,23,25,29-octaoxapentacyclo[22.3.1.117,21.03,8.010,15]nonacosan-28-yl]acetamide

C32H53NO25 — CID 156615688

About N-[(1R,3S,5R,6S,7S,8S,10R,12R,13S,14S,15S,17S,18S,19S,20S,21R,24S,26R,27S,28R)-6,7,13,14,18,19,20,27-octahydroxy-5,12-bis(hydroxymethyl)-26-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,9,11,16,23,25,29-octaoxapentacyclo[22.3.1.117,21.03,8.010,15]nonacosan-28-yl]acetamide

N-[(1R,3S,5R,6S,7S,8S,10R,12R,13S,14S,15S,17S,18S,19S,20S,21R,24S,26R,27S,28R)-6,7,13,14,18,19,20,27-octahydroxy-5,12-bis(hydroxymethyl)-26-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,9,11,16,23,25,29-octaoxapentacyclo[22.3.1.117,21.03,8.010,15]nonacosan-28-yl]acetamide (PubChem CID 156615688) has the molecular formula C32H53NO25 and a molecular weight of 851.76 g/mol. Its IUPAC name is N-[(1R,3S,5R,6S,7S,8S,10R,12R,13S,14S,15S,17S,18S,19S,20S,21R,24S,26R,27S,28R)-6,7,13,14,18,19,20,27-octahydroxy-5,12-bis(hydroxymethyl)-26-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,9,11,16,23,25,29-octaoxapentacyclo[22.3.1.117,21.03,8.010,15]nonacosan-28-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R,3S,5R,6S,7S,8S,10R,12R,13S,14S,15S,17S,18S,19S,20S,21R,24S,26R,27S,28R)-6,7,13,14,18,19,20,27-octahydroxy-5,12-bis(hydroxymethyl)-26-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,9,11,16,23,25,29-octaoxapentacyclo[22.3.1.117,21.03,8.010,15]nonacosan-28-yl]acetamide
• PubChem CID: 156615688
• Molecular Formula: C32H53NO25
• Molecular Weight: 851.76 g/mol
• Exact Mass: 851.29
• IUPAC Name: N-[(1R,3S,5R,6S,7S,8S,10R,12R,13S,14S,15S,17S,18S,19S,20S,21R,24S,26R,27S,28R)-6,7,13,14,18,19,20,27-octahydroxy-5,12-bis(hydroxymethyl)-26-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,9,11,16,23,25,29-octaoxapentacyclo[22.3.1.117,21.03,8.010,15]nonacosan-28-yl]acetamide
• SMILES: CC(=O)N[C@H]1[C@H]2OC[C@H]3O[C@@H](O[C@@H]4[C@@H](O[C@@H]5[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)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O
• InChI: InChI=1S/C32H53NO25/c1-7(37)33-13-25-18(42)12(6-50-29-23(47)19(43)14(38)8(2-34)51-29)54-28(13)49-5-11-17(41)20(44)24(48)30(55-11)57-26-21(45)15(39)10(4-36)53-32(26)58-27-22(46)16(40)9(3-35)52-31(27)56-25/h8-32,34-36,38-48H,2-6H2,1H3,(H,33,37)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24+,25-,26+,27+,28+,29+,30+,31-,32-/m1/s1
• InChIKey: AAJURNJWEBBYSK-ZCFTZDHGSA-N
• XLogP: -10.74
• TPSA: 404.62 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.76
LogP ≤ 5	-10.74
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S,5R,6S,7S,8S,10R,12R,13S,14S,15S,17S,18S,19S,20S,21R,24S,26R,27S,28R)-6,7,13,14,18,19,20,27-octahydroxy-5,12-bis(hydroxymethyl)-26-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,9,11,16,23,25,29-octaoxapentacyclo[22.3.1.117,21.03,8.010,15]nonacosan-28-yl]acetamide?

The IUPAC name of N-[(1R,3S,5R,6S,7S,8S,10R,12R,13S,14S,15S,17S,18S,19S,20S,21R,24S,26R,27S,28R)-6,7,13,14,18,19,20,27-octahydroxy-5,12-bis(hydroxymethyl)-26-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,9,11,16,23,25,29-octaoxapentacyclo[22.3.1.117,21.03,8.010,15]nonacosan-28-yl]acetamide (CID 156615688) is N-[(1R,3S,5R,6S,7S,8S,10R,12R,13S,14S,15S,17S,18S,19S,20S,21R,24S,26R,27S,28R)-6,7,13,14,18,19,20,27-octahydroxy-5,12-bis(hydroxymethyl)-26-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,9,11,16,23,25,29-octaoxapentacyclo[22.3.1.117,21.03,8.010,15]nonacosan-28-yl]acetamide.

What is the SMILES notation for N-[(1R,3S,5R,6S,7S,8S,10R,12R,13S,14S,15S,17S,18S,19S,20S,21R,24S,26R,27S,28R)-6,7,13,14,18,19,20,27-octahydroxy-5,12-bis(hydroxymethyl)-26-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,9,11,16,23,25,29-octaoxapentacyclo[22.3.1.117,21.03,8.010,15]nonacosan-28-yl]acetamide?

The canonical SMILES for N-[(1R,3S,5R,6S,7S,8S,10R,12R,13S,14S,15S,17S,18S,19S,20S,21R,24S,26R,27S,28R)-6,7,13,14,18,19,20,27-octahydroxy-5,12-bis(hydroxymethyl)-26-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,9,11,16,23,25,29-octaoxapentacyclo[22.3.1.117,21.03,8.010,15]nonacosan-28-yl]acetamide is CC(=O)N[C@H]1[C@H]2OC[C@H]3O[C@@H](O[C@@H]4[C@@H](O[C@@H]5[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)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O.

What is the InChIKey of N-[(1R,3S,5R,6S,7S,8S,10R,12R,13S,14S,15S,17S,18S,19S,20S,21R,24S,26R,27S,28R)-6,7,13,14,18,19,20,27-octahydroxy-5,12-bis(hydroxymethyl)-26-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,9,11,16,23,25,29-octaoxapentacyclo[22.3.1.117,21.03,8.010,15]nonacosan-28-yl]acetamide?

The InChIKey is AAJURNJWEBBYSK-ZCFTZDHGSA-N. The full InChI is InChI=1S/C32H53NO25/c1-7(37)33-13-25-18(42)12(6-50-29-23(47)19(43)14(38)8(2-34)51-29)54-28(13)49-5-11-17(41)20(44)24(48)30(55-11)57-26-21(45)15(39)10(4-36)53-32(26)58-27-22(46)16(40)9(3-35)52-31(27)56-25/h8-32,34-36,38-48H,2-6H2,1H3,(H,33,37)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24+,25-,26+,27+,28+,29+,30+,31-,32-/m1/s1.

What are the key properties of N-[(1R,3S,5R,6S,7S,8S,10R,12R,13S,14S,15S,17S,18S,19S,20S,21R,24S,26R,27S,28R)-6,7,13,14,18,19,20,27-octahydroxy-5,12-bis(hydroxymethyl)-26-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,9,11,16,23,25,29-octaoxapentacyclo[22.3.1.117,21.03,8.010,15]nonacosan-28-yl]acetamide?

N-[(1R,3S,5R,6S,7S,8S,10R,12R,13S,14S,15S,17S,18S,19S,20S,21R,24S,26R,27S,28R)-6,7,13,14,18,19,20,27-octahydroxy-5,12-bis(hydroxymethyl)-26-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,9,11,16,23,25,29-octaoxapentacyclo[22.3.1.117,21.03,8.010,15]nonacosan-28-yl]acetamide has a molecular weight of 851.76 g/mol, XLogP of -10.74, 7 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S,5R,6S,7S,8S,10R,12R,13S,14S,15S,17S,18S,19S,20S,21R,24S,26R,27S,28R)-6,7,13,14,18,19,20,27-octahydroxy-5,12-bis(hydroxymethyl)-26-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,9,11,16,23,25,29-octaoxapentacyclo[22.3.1.117,21.03,8.010,15]nonacosan-28-yl]acetamide is sourced from PubChem (CID 156615688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).