2-[(1S,28R,31S,33R,36S,38R,41S,43R,46S,48R,52R,55S,57R,60S)-29,30,49,50,62,63,64,65,67,68,69,70,71,72-tetradecahydroxy-35,40,45,54,59-pentakis(hydroxymethyl)-5,23-dioxo-27,32,34,37,39,42,44,47,51,53,56,58,61,66-tetradecaoxa-8,20-dithia-11,17,24,73,75-pentazadodecacyclo[26.22.11.233,36.238,41.243,46.252,55.257,60.12,48.16,9.112,16.119,22.026,31]pentaheptaconta-6,9(75),12(74),13,15,19(73),21-heptaen-14-yl]guanidine

C60H86N8O35S2 — CID 165035428

IUPAC2-[(1S,28R,31S,33R,36S,38R,41S,43R,46S,48R,52R,55S,57R,60S)-29,30,49,50,62,63,64,65,67,68,69,70,71,72-tetradecahydroxy-35,40,45,54,59-pentakis(hydroxymethyl)-5,23-dioxo-27,32,34,37,39,42,44,47,51,53,56,58,61,66-tetradecaoxa-8,20-dithia-11,17,24,73,75-pentazadodecacyclo[26.22.11.233,36.238,41.243,46.252,55.257,60.12,48.16,9.112,16.119,22.026,31]pentaheptaconta-6,9(75),12(74),13,15,19(73),21-heptaen-14-yl]guanidine
SMILESNC(N)=Nc1cc2cc(c1)NCc1nc(cs1)C(=O)NCC1O[C@@H]3O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CCC(=O)c7csc(n7)CN2)O[C@H](O[C@@H]2C(CO)O[C@H](O[C@@H]7C(CO)O[C@H](O[C@@H]8C(CO)O[C@H](O[C@H]1C(O)C3O)C(O)C8O)C(O)C7O)C(O)C2O)C(O)C6O)C(O)C5O)C(O)C4O
InChIInChI=1S/C60H86N8O35S2/c61-60(62)66-18-4-16-3-17(5-18)64-8-30-68-20(15-105-30)52(89)65-6-23-46-32(76)39(83)54(91-23)100-48-25(10-70)95-58(43(87)36(48)80)101-49-26(11-71)92-55(40(84)33(49)77)97-45-22(2-1-21(74)19-14-104-29(67-19)7-63-16)90-53(38(82)31(45)75)99-47-24(9-69)94-57(42(86)35(47)79)103-51-28(13-73)96-59(44(88)37(51)81)102-50-27(12-72)93-56(98-46)41(85)34(50)78/h3-5,14-15,22-28,31-51,53-59,63-64,69-73,75-88H,1-2,6-13H2,(H,65,89)(H4,61,62,66)/t22?,23?,24?,25?,26?,27?,28?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45-,46-,47-,48-,49-,50-,51-,53-,54-,55-,56-,57-,58-,59-/m1/s1
InChIKeyGWBBCFRBJYGXEU-DOZFVLRBSA-N
MW1543.50 g/mol
LogP-11.77
Rot. Bonds6

About 2-[(1S,28R,31S,33R,36S,38R,41S,43R,46S,48R,52R,55S,57R,60S)-29,30,49,50,62,63,64,65,67,68,69,70,71,72-tetradecahydroxy-35,40,45,54,59-pentakis(hydroxymethyl)-5,23-dioxo-27,32,34,37,39,42,44,47,51,53,56,58,61,66-tetradecaoxa-8,20-dithia-11,17,24,73,75-pentazadodecacyclo[26.22.11.233,36.238,41.243,46.252,55.257,60.12,48.16,9.112,16.119,22.026,31]pentaheptaconta-6,9(75),12(74),13,15,19(73),21-heptaen-14-yl]guanidine

2-[(1S,28R,31S,33R,36S,38R,41S,43R,46S,48R,52R,55S,57R,60S)-29,30,49,50,62,63,64,65,67,68,69,70,71,72-tetradecahydroxy-35,40,45,54,59-pentakis(hydroxymethyl)-5,23-dioxo-27,32,34,37,39,42,44,47,51,53,56,58,61,66-tetradecaoxa-8,20-dithia-11,17,24,73,75-pentazadodecacyclo[26.22.11.233,36.238,41.243,46.252,55.257,60.12,48.16,9.112,16.119,22.026,31]pentaheptaconta-6,9(75),12(74),13,15,19(73),21-heptaen-14-yl]guanidine (PubChem CID 165035428) has the molecular formula C60H86N8O35S2 and a molecular weight of 1543.50 g/mol. Its IUPAC name is 2-[(1S,28R,31S,33R,36S,38R,41S,43R,46S,48R,52R,55S,57R,60S)-29,30,49,50,62,63,64,65,67,68,69,70,71,72-tetradecahydroxy-35,40,45,54,59-pentakis(hydroxymethyl)-5,23-dioxo-27,32,34,37,39,42,44,47,51,53,56,58,61,66-tetradecaoxa-8,20-dithia-11,17,24,73,75-pentazadodecacyclo[26.22.11.233,36.238,41.243,46.252,55.257,60.12,48.16,9.112,16.119,22.026,31]pentaheptaconta-6,9(75),12(74),13,15,19(73),21-heptaen-14-yl]guanidine.

Molecular Properties

Compound Name2-[(1S,28R,31S,33R,36S,38R,41S,43R,46S,48R,52R,55S,57R,60S)-29,30,49,50,62,63,64,65,67,68,69,70,71,72-tetradecahydroxy-35,40,45,54,59-pentakis(hydroxymethyl)-5,23-dioxo-27,32,34,37,39,42,44,47,51,53,56,58,61,66-tetradecaoxa-8,20-dithia-11,17,24,73,75-pentazadodecacyclo[26.22.11.233,36.238,41.243,46.252,55.257,60.12,48.16,9.112,16.119,22.026,31]pentaheptaconta-6,9(75),12(74),13,15,19(73),21-heptaen-14-yl]guanidine
PubChem CID165035428
Molecular FormulaC60H86N8O35S2
Molecular Weight1543.50 g/mol
Exact Mass1542.46
IUPAC Name2-[(1S,28R,31S,33R,36S,38R,41S,43R,46S,48R,52R,55S,57R,60S)-29,30,49,50,62,63,64,65,67,68,69,70,71,72-tetradecahydroxy-35,40,45,54,59-pentakis(hydroxymethyl)-5,23-dioxo-27,32,34,37,39,42,44,47,51,53,56,58,61,66-tetradecaoxa-8,20-dithia-11,17,24,73,75-pentazadodecacyclo[26.22.11.233,36.238,41.243,46.252,55.257,60.12,48.16,9.112,16.119,22.026,31]pentaheptaconta-6,9(75),12(74),13,15,19(73),21-heptaen-14-yl]guanidine
SMILESNC(N)=Nc1cc2cc(c1)NCc1nc(cs1)C(=O)NCC1O[C@@H]3O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CCC(=O)c7csc(n7)CN2)O[C@H](O[C@@H]2C(CO)O[C@H](O[C@@H]7C(CO)O[C@H](O[C@@H]8C(CO)O[C@H](O[C@H]1C(O)C3O)C(O)C8O)C(O)C7O)C(O)C2O)C(O)C6O)C(O)C5O)C(O)C4O
InChIInChI=1S/C60H86N8O35S2/c61-60(62)66-18-4-16-3-17(5-18)64-8-30-68-20(15-105-30)52(89)65-6-23-46-32(76)39(83)54(91-23)100-48-25(10-70)95-58(43(87)36(48)80)101-49-26(11-71)92-55(40(84)33(49)77)97-45-22(2-1-21(74)19-14-104-29(67-19)7-63-16)90-53(38(82)31(45)75)99-47-24(9-69)94-57(42(86)35(47)79)103-51-28(13-73)96-59(44(88)37(51)81)102-50-27(12-72)93-56(98-46)41(85)34(50)78/h3-5,14-15,22-28,31-51,53-59,63-64,69-73,75-88H,1-2,6-13H2,(H,65,89)(H4,61,62,66)/t22?,23?,24?,25?,26?,27?,28?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45-,46-,47-,48-,49-,50-,51-,53-,54-,55-,56-,57-,58-,59-/m1/s1
InChIKeyGWBBCFRBJYGXEU-DOZFVLRBSA-N
XLogP-11.77
TPSA674.00 Ų
H-Bond Donors24
H-Bond Acceptors42
Rotatable Bonds6
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001543.50
LogP ≤ 5-11.77
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(1S,28R,31S,33R,36S,38R,41S,43R,46S,48R,52R,55S,57R,60S)-29,30,49,50,62,63,64,65,67,68,69,70,71,72-tetradecahydroxy-35,40,45,54,59-pentakis(hydroxymethyl)-5,23-dioxo-27,32,34,37,39,42,44,47,51,53,56,58,61,66-tetradecaoxa-8,20-dithia-11,17,24,73,75-pentazadodecacyclo[26.22.11.233,36.238,41.243,46.252,55.257,60.12,48.16,9.112,16.119,22.026,31]pentaheptaconta-6,9(75),12(74),13,15,19(73),21-heptaen-14-yl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,28R,31S,33R,36S,38R,41S,43R,46S,48R,52R,55S,57R,60S)-29,30,49,50,62,63,64,65,67,68,69,70,71,72-tetradecahydroxy-35,40,45,54,59-pentakis(hydroxymethyl)-5,23-dioxo-27,32,34,37,39,42,44,47,51,53,56,58,61,66-tetradecaoxa-8,20-dithia-11,17,24,73,75-pentazadodecacyclo[26.22.11.233,36.238,41.243,46.252,55.257,60.12,48.16,9.112,16.119,22.026,31]pentaheptaconta-6,9(75),12(74),13,15,19(73),21-heptaen-14-yl]guanidine?
The IUPAC name of 2-[(1S,28R,31S,33R,36S,38R,41S,43R,46S,48R,52R,55S,57R,60S)-29,30,49,50,62,63,64,65,67,68,69,70,71,72-tetradecahydroxy-35,40,45,54,59-pentakis(hydroxymethyl)-5,23-dioxo-27,32,34,37,39,42,44,47,51,53,56,58,61,66-tetradecaoxa-8,20-dithia-11,17,24,73,75-pentazadodecacyclo[26.22.11.233,36.238,41.243,46.252,55.257,60.12,48.16,9.112,16.119,22.026,31]pentaheptaconta-6,9(75),12(74),13,15,19(73),21-heptaen-14-yl]guanidine (CID 165035428) is 2-[(1S,28R,31S,33R,36S,38R,41S,43R,46S,48R,52R,55S,57R,60S)-29,30,49,50,62,63,64,65,67,68,69,70,71,72-tetradecahydroxy-35,40,45,54,59-pentakis(hydroxymethyl)-5,23-dioxo-27,32,34,37,39,42,44,47,51,53,56,58,61,66-tetradecaoxa-8,20-dithia-11,17,24,73,75-pentazadodecacyclo[26.22.11.233,36.238,41.243,46.252,55.257,60.12,48.16,9.112,16.119,22.026,31]pentaheptaconta-6,9(75),12(74),13,15,19(73),21-heptaen-14-yl]guanidine.
What is the SMILES notation for 2-[(1S,28R,31S,33R,36S,38R,41S,43R,46S,48R,52R,55S,57R,60S)-29,30,49,50,62,63,64,65,67,68,69,70,71,72-tetradecahydroxy-35,40,45,54,59-pentakis(hydroxymethyl)-5,23-dioxo-27,32,34,37,39,42,44,47,51,53,56,58,61,66-tetradecaoxa-8,20-dithia-11,17,24,73,75-pentazadodecacyclo[26.22.11.233,36.238,41.243,46.252,55.257,60.12,48.16,9.112,16.119,22.026,31]pentaheptaconta-6,9(75),12(74),13,15,19(73),21-heptaen-14-yl]guanidine?
The canonical SMILES for 2-[(1S,28R,31S,33R,36S,38R,41S,43R,46S,48R,52R,55S,57R,60S)-29,30,49,50,62,63,64,65,67,68,69,70,71,72-tetradecahydroxy-35,40,45,54,59-pentakis(hydroxymethyl)-5,23-dioxo-27,32,34,37,39,42,44,47,51,53,56,58,61,66-tetradecaoxa-8,20-dithia-11,17,24,73,75-pentazadodecacyclo[26.22.11.233,36.238,41.243,46.252,55.257,60.12,48.16,9.112,16.119,22.026,31]pentaheptaconta-6,9(75),12(74),13,15,19(73),21-heptaen-14-yl]guanidine is NC(N)=Nc1cc2cc(c1)NCc1nc(cs1)C(=O)NCC1O[C@@H]3O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CCC(=O)c7csc(n7)CN2)O[C@H](O[C@@H]2C(CO)O[C@H](O[C@@H]7C(CO)O[C@H](O[C@@H]8C(CO)O[C@H](O[C@H]1C(O)C3O)C(O)C8O)C(O)C7O)C(O)C2O)C(O)C6O)C(O)C5O)C(O)C4O.
What is the InChIKey of 2-[(1S,28R,31S,33R,36S,38R,41S,43R,46S,48R,52R,55S,57R,60S)-29,30,49,50,62,63,64,65,67,68,69,70,71,72-tetradecahydroxy-35,40,45,54,59-pentakis(hydroxymethyl)-5,23-dioxo-27,32,34,37,39,42,44,47,51,53,56,58,61,66-tetradecaoxa-8,20-dithia-11,17,24,73,75-pentazadodecacyclo[26.22.11.233,36.238,41.243,46.252,55.257,60.12,48.16,9.112,16.119,22.026,31]pentaheptaconta-6,9(75),12(74),13,15,19(73),21-heptaen-14-yl]guanidine?
The InChIKey is GWBBCFRBJYGXEU-DOZFVLRBSA-N. The full InChI is InChI=1S/C60H86N8O35S2/c61-60(62)66-18-4-16-3-17(5-18)64-8-30-68-20(15-105-30)52(89)65-6-23-46-32(76)39(83)54(91-23)100-48-25(10-70)95-58(43(87)36(48)80)101-49-26(11-71)92-55(40(84)33(49)77)97-45-22(2-1-21(74)19-14-104-29(67-19)7-63-16)90-53(38(82)31(45)75)99-47-24(9-69)94-57(42(86)35(47)79)103-51-28(13-73)96-59(44(88)37(51)81)102-50-27(12-72)93-56(98-46)41(85)34(50)78/h3-5,14-15,22-28,31-51,53-59,63-64,69-73,75-88H,1-2,6-13H2,(H,65,89)(H4,61,62,66)/t22?,23?,24?,25?,26?,27?,28?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45-,46-,47-,48-,49-,50-,51-,53-,54-,55-,56-,57-,58-,59-/m1/s1.
What are the key properties of 2-[(1S,28R,31S,33R,36S,38R,41S,43R,46S,48R,52R,55S,57R,60S)-29,30,49,50,62,63,64,65,67,68,69,70,71,72-tetradecahydroxy-35,40,45,54,59-pentakis(hydroxymethyl)-5,23-dioxo-27,32,34,37,39,42,44,47,51,53,56,58,61,66-tetradecaoxa-8,20-dithia-11,17,24,73,75-pentazadodecacyclo[26.22.11.233,36.238,41.243,46.252,55.257,60.12,48.16,9.112,16.119,22.026,31]pentaheptaconta-6,9(75),12(74),13,15,19(73),21-heptaen-14-yl]guanidine?
2-[(1S,28R,31S,33R,36S,38R,41S,43R,46S,48R,52R,55S,57R,60S)-29,30,49,50,62,63,64,65,67,68,69,70,71,72-tetradecahydroxy-35,40,45,54,59-pentakis(hydroxymethyl)-5,23-dioxo-27,32,34,37,39,42,44,47,51,53,56,58,61,66-tetradecaoxa-8,20-dithia-11,17,24,73,75-pentazadodecacyclo[26.22.11.233,36.238,41.243,46.252,55.257,60.12,48.16,9.112,16.119,22.026,31]pentaheptaconta-6,9(75),12(74),13,15,19(73),21-heptaen-14-yl]guanidine has a molecular weight of 1543.50 g/mol, XLogP of -11.77, 6 rotatable bonds, 24 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,28R,31S,33R,36S,38R,41S,43R,46S,48R,52R,55S,57R,60S)-29,30,49,50,62,63,64,65,67,68,69,70,71,72-tetradecahydroxy-35,40,45,54,59-pentakis(hydroxymethyl)-5,23-dioxo-27,32,34,37,39,42,44,47,51,53,56,58,61,66-tetradecaoxa-8,20-dithia-11,17,24,73,75-pentazadodecacyclo[26.22.11.233,36.238,41.243,46.252,55.257,60.12,48.16,9.112,16.119,22.026,31]pentaheptaconta-6,9(75),12(74),13,15,19(73),21-heptaen-14-yl]guanidine is sourced from PubChem (CID 165035428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).