[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]methyl 4-amino-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoate

C58H98N2O42 — CID 177429980

About [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]methyl 4-amino-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoate

[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]methyl 4-amino-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoate (PubChem CID 177429980) has the molecular formula C58H98N2O42 and a molecular weight of 1495.39 g/mol. Its IUPAC name is [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]methyl 4-amino-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoate.

Molecular Properties

• Compound Name: [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]methyl 4-amino-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoate
• PubChem CID: 177429980
• Molecular Formula: C58H98N2O42
• Molecular Weight: 1495.39 g/mol
• Exact Mass: 1494.56
• IUPAC Name: [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]methyl 4-amino-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoate
• SMILES: NC(CCC(=O)OCC1OC2OC3C(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)C(=O)NCC1COCCOCCOCCOCCO1
• InChI: InChI=1S/C58H98N2O42/c59-21(51(82)60-11-20-18-86-8-7-84-4-3-83-5-6-85-9-10-87-20)1-2-29(67)88-19-28-50-36(74)43(81)58(95-28)101-49-27(17-66)93-56(41(79)34(49)72)99-47-25(15-64)91-54(39(77)32(47)70)97-45-23(13-62)89-52(37(75)30(45)68)96-44-22(12-61)90-53(38(76)31(44)69)98-46-24(14-63)92-55(40(78)33(46)71)100-48-26(16-65)94-57(102-50)42(80)35(48)73/h20-28,30-50,52-58,61-66,68-81H,1-19,59H2,(H,60,82)
• InChIKey: NHQAHNGJNCNHBN-UHFFFAOYSA-N
• XLogP: -15.99
• TPSA: 661.39 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 43
• Rotatable Bonds: 14
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.39
LogP ≤ 5	-15.99
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of [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]methyl 4-amino-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoate?

The IUPAC name of [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]methyl 4-amino-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoate (CID 177429980) is [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]methyl 4-amino-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoate.

What is the SMILES notation for [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]methyl 4-amino-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoate?

The canonical SMILES for [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]methyl 4-amino-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoate is NC(CCC(=O)OCC1OC2OC3C(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)C(=O)NCC1COCCOCCOCCOCCO1.

What is the InChIKey of [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]methyl 4-amino-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoate?

The InChIKey is NHQAHNGJNCNHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H98N2O42/c59-21(51(82)60-11-20-18-86-8-7-84-4-3-83-5-6-85-9-10-87-20)1-2-29(67)88-19-28-50-36(74)43(81)58(95-28)101-49-27(17-66)93-56(41(79)34(49)72)99-47-25(15-64)91-54(39(77)32(47)70)97-45-23(13-62)89-52(37(75)30(45)68)96-44-22(12-61)90-53(38(76)31(44)69)98-46-24(14-63)92-55(40(78)33(46)71)100-48-26(16-65)94-57(102-50)42(80)35(48)73/h20-28,30-50,52-58,61-66,68-81H,1-19,59H2,(H,60,82).

What are the key properties of [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]methyl 4-amino-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoate?

[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]methyl 4-amino-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoate has a molecular weight of 1495.39 g/mol, XLogP of -15.99, 14 rotatable bonds, 22 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for [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]methyl 4-amino-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoate is sourced from PubChem (CID 177429980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).