N-[(1S,3R,5R,6R,7R,9S,11R,12S,14R,15R,16R,17S,18R,21R,23S,24S,25R,27R,29R,30R,31R,32R,34R,35R,36R)-31,36-diacetamido-6,16,17,24,30,32,34,35-octahydroxy-5,11-bis(hydroxymethyl)-23,29-dimethyl-2,4,8,10,13,20,22,26,28,33-decaoxahexacyclo[25.2.2.29,12.13,7.114,18.121,25]hexatriacontan-15-yl]acetamide

C36H59N3O23 — CID 102423558

About N-[(1S,3R,5R,6R,7R,9S,11R,12S,14R,15R,16R,17S,18R,21R,23S,24S,25R,27R,29R,30R,31R,32R,34R,35R,36R)-31,36-diacetamido-6,16,17,24,30,32,34,35-octahydroxy-5,11-bis(hydroxymethyl)-23,29-dimethyl-2,4,8,10,13,20,22,26,28,33-decaoxahexacyclo[25.2.2.29,12.13,7.114,18.121,25]hexatriacontan-15-yl]acetamide

N-[(1S,3R,5R,6R,7R,9S,11R,12S,14R,15R,16R,17S,18R,21R,23S,24S,25R,27R,29R,30R,31R,32R,34R,35R,36R)-31,36-diacetamido-6,16,17,24,30,32,34,35-octahydroxy-5,11-bis(hydroxymethyl)-23,29-dimethyl-2,4,8,10,13,20,22,26,28,33-decaoxahexacyclo[25.2.2.29,12.13,7.114,18.121,25]hexatriacontan-15-yl]acetamide (PubChem CID 102423558) has the molecular formula C36H59N3O23 and a molecular weight of 901.87 g/mol. Its IUPAC name is N-[(1S,3R,5R,6R,7R,9S,11R,12S,14R,15R,16R,17S,18R,21R,23S,24S,25R,27R,29R,30R,31R,32R,34R,35R,36R)-31,36-diacetamido-6,16,17,24,30,32,34,35-octahydroxy-5,11-bis(hydroxymethyl)-23,29-dimethyl-2,4,8,10,13,20,22,26,28,33-decaoxahexacyclo[25.2.2.29,12.13,7.114,18.121,25]hexatriacontan-15-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S,3R,5R,6R,7R,9S,11R,12S,14R,15R,16R,17S,18R,21R,23S,24S,25R,27R,29R,30R,31R,32R,34R,35R,36R)-31,36-diacetamido-6,16,17,24,30,32,34,35-octahydroxy-5,11-bis(hydroxymethyl)-23,29-dimethyl-2,4,8,10,13,20,22,26,28,33-decaoxahexacyclo[25.2.2.29,12.13,7.114,18.121,25]hexatriacontan-15-yl]acetamide
• PubChem CID: 102423558
• Molecular Formula: C36H59N3O23
• Molecular Weight: 901.87 g/mol
• Exact Mass: 901.35
• IUPAC Name: N-[(1S,3R,5R,6R,7R,9S,11R,12S,14R,15R,16R,17S,18R,21R,23S,24S,25R,27R,29R,30R,31R,32R,34R,35R,36R)-31,36-diacetamido-6,16,17,24,30,32,34,35-octahydroxy-5,11-bis(hydroxymethyl)-23,29-dimethyl-2,4,8,10,13,20,22,26,28,33-decaoxahexacyclo[25.2.2.29,12.13,7.114,18.121,25]hexatriacontan-15-yl]acetamide
• SMILES: CC(=O)N[C@H]1[C@H]2O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](OC[C@H]4O[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]([C@@H]1O)[C@@H](C)O2)[C@@H]6NC(C)=O)O[C@@H]5CO)[C@H](NC(C)=O)[C@@H](O)[C@@H]4O)[C@@H]3O
• InChI: InChI=1S/C36H59N3O23/c1-9-20(45)31-27(52)35(54-9)53-8-16-21(46)23(48)17(37-11(3)42)33(58-16)60-29-15(7-41)57-36(26(51)25(29)50)61-30-19(39-13(5)44)34(56-14(6-40)22(30)47)59-28-10(2)55-32(62-31)18(24(28)49)38-12(4)43/h9-10,14-36,40-41,45-52H,6-8H2,1-5H3,(H,37,42)(H,38,43)(H,39,44)/t9-,10+,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+/m0/s1
• InChIKey: GJHPURXICSLPDP-UYNURAPXSA-N
• XLogP: -8.39
• TPSA: 381.90 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.87
LogP ≤ 5	-8.39
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,5R,6R,7R,9S,11R,12S,14R,15R,16R,17S,18R,21R,23S,24S,25R,27R,29R,30R,31R,32R,34R,35R,36R)-31,36-diacetamido-6,16,17,24,30,32,34,35-octahydroxy-5,11-bis(hydroxymethyl)-23,29-dimethyl-2,4,8,10,13,20,22,26,28,33-decaoxahexacyclo[25.2.2.29,12.13,7.114,18.121,25]hexatriacontan-15-yl]acetamide?

The IUPAC name of N-[(1S,3R,5R,6R,7R,9S,11R,12S,14R,15R,16R,17S,18R,21R,23S,24S,25R,27R,29R,30R,31R,32R,34R,35R,36R)-31,36-diacetamido-6,16,17,24,30,32,34,35-octahydroxy-5,11-bis(hydroxymethyl)-23,29-dimethyl-2,4,8,10,13,20,22,26,28,33-decaoxahexacyclo[25.2.2.29,12.13,7.114,18.121,25]hexatriacontan-15-yl]acetamide (CID 102423558) is N-[(1S,3R,5R,6R,7R,9S,11R,12S,14R,15R,16R,17S,18R,21R,23S,24S,25R,27R,29R,30R,31R,32R,34R,35R,36R)-31,36-diacetamido-6,16,17,24,30,32,34,35-octahydroxy-5,11-bis(hydroxymethyl)-23,29-dimethyl-2,4,8,10,13,20,22,26,28,33-decaoxahexacyclo[25.2.2.29,12.13,7.114,18.121,25]hexatriacontan-15-yl]acetamide.

What is the SMILES notation for N-[(1S,3R,5R,6R,7R,9S,11R,12S,14R,15R,16R,17S,18R,21R,23S,24S,25R,27R,29R,30R,31R,32R,34R,35R,36R)-31,36-diacetamido-6,16,17,24,30,32,34,35-octahydroxy-5,11-bis(hydroxymethyl)-23,29-dimethyl-2,4,8,10,13,20,22,26,28,33-decaoxahexacyclo[25.2.2.29,12.13,7.114,18.121,25]hexatriacontan-15-yl]acetamide?

The canonical SMILES for N-[(1S,3R,5R,6R,7R,9S,11R,12S,14R,15R,16R,17S,18R,21R,23S,24S,25R,27R,29R,30R,31R,32R,34R,35R,36R)-31,36-diacetamido-6,16,17,24,30,32,34,35-octahydroxy-5,11-bis(hydroxymethyl)-23,29-dimethyl-2,4,8,10,13,20,22,26,28,33-decaoxahexacyclo[25.2.2.29,12.13,7.114,18.121,25]hexatriacontan-15-yl]acetamide is CC(=O)N[C@H]1[C@H]2O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](OC[C@H]4O[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]([C@@H]1O)[C@@H](C)O2)[C@@H]6NC(C)=O)O[C@@H]5CO)[C@H](NC(C)=O)[C@@H](O)[C@@H]4O)[C@@H]3O.

What is the InChIKey of N-[(1S,3R,5R,6R,7R,9S,11R,12S,14R,15R,16R,17S,18R,21R,23S,24S,25R,27R,29R,30R,31R,32R,34R,35R,36R)-31,36-diacetamido-6,16,17,24,30,32,34,35-octahydroxy-5,11-bis(hydroxymethyl)-23,29-dimethyl-2,4,8,10,13,20,22,26,28,33-decaoxahexacyclo[25.2.2.29,12.13,7.114,18.121,25]hexatriacontan-15-yl]acetamide?

The InChIKey is GJHPURXICSLPDP-UYNURAPXSA-N. The full InChI is InChI=1S/C36H59N3O23/c1-9-20(45)31-27(52)35(54-9)53-8-16-21(46)23(48)17(37-11(3)42)33(58-16)60-29-15(7-41)57-36(26(51)25(29)50)61-30-19(39-13(5)44)34(56-14(6-40)22(30)47)59-28-10(2)55-32(62-31)18(24(28)49)38-12(4)43/h9-10,14-36,40-41,45-52H,6-8H2,1-5H3,(H,37,42)(H,38,43)(H,39,44)/t9-,10+,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+/m0/s1.

What are the key properties of N-[(1S,3R,5R,6R,7R,9S,11R,12S,14R,15R,16R,17S,18R,21R,23S,24S,25R,27R,29R,30R,31R,32R,34R,35R,36R)-31,36-diacetamido-6,16,17,24,30,32,34,35-octahydroxy-5,11-bis(hydroxymethyl)-23,29-dimethyl-2,4,8,10,13,20,22,26,28,33-decaoxahexacyclo[25.2.2.29,12.13,7.114,18.121,25]hexatriacontan-15-yl]acetamide?

N-[(1S,3R,5R,6R,7R,9S,11R,12S,14R,15R,16R,17S,18R,21R,23S,24S,25R,27R,29R,30R,31R,32R,34R,35R,36R)-31,36-diacetamido-6,16,17,24,30,32,34,35-octahydroxy-5,11-bis(hydroxymethyl)-23,29-dimethyl-2,4,8,10,13,20,22,26,28,33-decaoxahexacyclo[25.2.2.29,12.13,7.114,18.121,25]hexatriacontan-15-yl]acetamide has a molecular weight of 901.87 g/mol, XLogP of -8.39, 5 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R,5R,6R,7R,9S,11R,12S,14R,15R,16R,17S,18R,21R,23S,24S,25R,27R,29R,30R,31R,32R,34R,35R,36R)-31,36-diacetamido-6,16,17,24,30,32,34,35-octahydroxy-5,11-bis(hydroxymethyl)-23,29-dimethyl-2,4,8,10,13,20,22,26,28,33-decaoxahexacyclo[25.2.2.29,12.13,7.114,18.121,25]hexatriacontan-15-yl]acetamide is sourced from PubChem (CID 102423558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).