N-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]-2-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetamide

C55H85NO42 — CID 90664208

About N-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]-2-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetamide

N-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]-2-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetamide (PubChem CID 90664208) has the molecular formula C55H85NO42 and a molecular weight of 1432.25 g/mol. Its IUPAC name is N-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]-2-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]-2-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetamide
• PubChem CID: 90664208
• Molecular Formula: C55H85NO42
• Molecular Weight: 1432.25 g/mol
• Exact Mass: 1431.45
• IUPAC Name: N-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]-2-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetamide
• SMILES: O=C(COc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1)NC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
• InChI: InChI=1S/C55H85NO42/c57-5-15-23(65)24(66)32(74)48(84-15)83-14-3-1-13(2-4-14)82-12-22(64)56-47-46-31(73)39(81)55(98-47)96-45-21(11-63)89-53(37(79)29(45)71)94-43-19(9-61)87-51(35(77)27(43)69)92-41-17(7-59)85-49(33(75)25(41)67)91-40-16(6-58)86-50(34(76)26(40)68)93-42-18(8-60)88-52(36(78)28(42)70)95-44-20(10-62)90-54(97-46)38(80)30(44)72/h1-4,15-21,23-55,57-63,65-81H,5-12H2,(H,56,64)/t15-,16?,17?,18?,19?,20?,21?,23+,24-,25?,26?,27?,28?,29?,30?,31?,32-,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48+,49?,50?,51?,52?,53?,54?,55?/m0/s1
• InChIKey: CWZBFRDKWNLOJF-OWLRVXLOSA-N
• XLogP: -16.89
• TPSA: 671.53 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 42
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.25
LogP ≤ 5	-16.89
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of N-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]-2-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetamide?

The IUPAC name of N-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]-2-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetamide (CID 90664208) is N-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]-2-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetamide.

What is the SMILES notation for N-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]-2-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetamide?

The canonical SMILES for N-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]-2-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetamide is O=C(COc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1)NC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.

What is the InChIKey of N-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]-2-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetamide?

The InChIKey is CWZBFRDKWNLOJF-OWLRVXLOSA-N. The full InChI is InChI=1S/C55H85NO42/c57-5-15-23(65)24(66)32(74)48(84-15)83-14-3-1-13(2-4-14)82-12-22(64)56-47-46-31(73)39(81)55(98-47)96-45-21(11-63)89-53(37(79)29(45)71)94-43-19(9-61)87-51(35(77)27(43)69)92-41-17(7-59)85-49(33(75)25(41)67)91-40-16(6-58)86-50(34(76)26(40)68)93-42-18(8-60)88-52(36(78)28(42)70)95-44-20(10-62)90-54(97-46)38(80)30(44)72/h1-4,15-21,23-55,57-63,65-81H,5-12H2,(H,56,64)/t15-,16?,17?,18?,19?,20?,21?,23+,24-,25?,26?,27?,28?,29?,30?,31?,32-,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48+,49?,50?,51?,52?,53?,54?,55?/m0/s1.

What are the key properties of N-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]-2-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetamide?

N-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]-2-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetamide has a molecular weight of 1432.25 g/mol, XLogP of -16.89, 13 rotatable bonds, 25 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for N-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]-2-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetamide is sourced from PubChem (CID 90664208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).