(1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-(2-aminoethylsulfanylmethyl)-5-(4,6-diiminononylsulfanylmethyl)-10,15,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

C53H91N3O33S2 — CID 158447050

About (1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-(2-aminoethylsulfanylmethyl)-5-(4,6-diiminononylsulfanylmethyl)-10,15,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

(1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-(2-aminoethylsulfanylmethyl)-5-(4,6-diiminononylsulfanylmethyl)-10,15,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol (PubChem CID 158447050) has the molecular formula C53H91N3O33S2 and a molecular weight of 1362.43 g/mol. Its IUPAC name is (1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-(2-aminoethylsulfanylmethyl)-5-(4,6-diiminononylsulfanylmethyl)-10,15,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol.

Molecular Properties

• Compound Name: (1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-(2-aminoethylsulfanylmethyl)-5-(4,6-diiminononylsulfanylmethyl)-10,15,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
• PubChem CID: 158447050
• Molecular Formula: C53H91N3O33S2
• Molecular Weight: 1362.43 g/mol
• Exact Mass: 1361.50
• IUPAC Name: (1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-(2-aminoethylsulfanylmethyl)-5-(4,6-diiminononylsulfanylmethyl)-10,15,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
• SMILES: [H]/N=C(/CCCSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSCCN)O[C@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C/C(CCC)=N/[H]
• InChI: InChI=1S/C53H91N3O33S2/c1-2-4-17(55)9-18(56)5-3-7-90-15-24-45-31(67)38(74)52(81-24)86-43-22(13-60)77-48(34(70)27(43)63)83-40-19(10-57)76-47(33(69)26(40)62)84-42-21(12-59)80-51(37(73)30(42)66)89-46-25(16-91-8-6-54)82-53(39(75)32(46)68)87-44-23(14-61)78-49(35(71)28(44)64)85-41-20(11-58)79-50(88-45)36(72)29(41)65/h19-53,55-75H,2-16,54H2,1H3/b55-17+,56-18-/t19?,20?,21?,22?,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-/m1/s1
• InChIKey: HHLJQGLIGUKIMK-WMDQEWMHSA-N
• XLogP: -10.78
• TPSA: 587.31 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 38
• Rotatable Bonds: 19
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.43
LogP ≤ 5	-10.78
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-(2-aminoethylsulfanylmethyl)-5-(4,6-diiminononylsulfanylmethyl)-10,15,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol?

The IUPAC name of (1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-(2-aminoethylsulfanylmethyl)-5-(4,6-diiminononylsulfanylmethyl)-10,15,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol (CID 158447050) is (1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-(2-aminoethylsulfanylmethyl)-5-(4,6-diiminononylsulfanylmethyl)-10,15,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol.

What is the SMILES notation for (1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-(2-aminoethylsulfanylmethyl)-5-(4,6-diiminononylsulfanylmethyl)-10,15,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol?

The canonical SMILES for (1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-(2-aminoethylsulfanylmethyl)-5-(4,6-diiminononylsulfanylmethyl)-10,15,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol is [H]/N=C(/CCCSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSCCN)O[C@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C/C(CCC)=N/[H].

What is the InChIKey of (1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-(2-aminoethylsulfanylmethyl)-5-(4,6-diiminononylsulfanylmethyl)-10,15,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol?

The InChIKey is HHLJQGLIGUKIMK-WMDQEWMHSA-N. The full InChI is InChI=1S/C53H91N3O33S2/c1-2-4-17(55)9-18(56)5-3-7-90-15-24-45-31(67)38(74)52(81-24)86-43-22(13-60)77-48(34(70)27(43)63)83-40-19(10-57)76-47(33(69)26(40)62)84-42-21(12-59)80-51(37(73)30(42)66)89-46-25(16-91-8-6-54)82-53(39(75)32(46)68)87-44-23(14-61)78-49(35(71)28(44)64)85-41-20(11-58)79-50(88-45)36(72)29(41)65/h19-53,55-75H,2-16,54H2,1H3/b55-17+,56-18-/t19?,20?,21?,22?,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-/m1/s1.

What are the key properties of (1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-(2-aminoethylsulfanylmethyl)-5-(4,6-diiminononylsulfanylmethyl)-10,15,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol?

(1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-(2-aminoethylsulfanylmethyl)-5-(4,6-diiminononylsulfanylmethyl)-10,15,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol has a molecular weight of 1362.43 g/mol, XLogP of -10.78, 19 rotatable bonds, 22 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-(2-aminoethylsulfanylmethyl)-5-(4,6-diiminononylsulfanylmethyl)-10,15,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol is sourced from PubChem (CID 158447050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).