(1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30S,31S,33R,35R,36R,37R,38R,39R,40S,41S,42S,43S,44S,45S,46R,47R,48R,49R)-44,48-diamino-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,45,46,47,49-dodecol

C42H72N2O33 — CID 21457452

About (1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30S,31S,33R,35R,36R,37R,38R,39R,40S,41S,42S,43S,44S,45S,46R,47R,48R,49R)-44,48-diamino-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,45,46,47,49-dodecol

(1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30S,31S,33R,35R,36R,37R,38R,39R,40S,41S,42S,43S,44S,45S,46R,47R,48R,49R)-44,48-diamino-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,45,46,47,49-dodecol (PubChem CID 21457452) has the molecular formula C42H72N2O33 and a molecular weight of 1133.02 g/mol. Its IUPAC name is (1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30S,31S,33R,35R,36R,37R,38R,39R,40S,41S,42S,43S,44S,45S,46R,47R,48R,49R)-44,48-diamino-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,45,46,47,49-dodecol.

Molecular Properties

• Compound Name: (1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30S,31S,33R,35R,36R,37R,38R,39R,40S,41S,42S,43S,44S,45S,46R,47R,48R,49R)-44,48-diamino-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,45,46,47,49-dodecol
• PubChem CID: 21457452
• Molecular Formula: C42H72N2O33
• Molecular Weight: 1133.02 g/mol
• Exact Mass: 1132.40
• IUPAC Name: (1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30S,31S,33R,35R,36R,37R,38R,39R,40S,41S,42S,43S,44S,45S,46R,47R,48R,49R)-44,48-diamino-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,45,46,47,49-dodecol
• SMILES: N[C@@H]1[C@@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](N)[C@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@H]4CO)O[C@@H]3CO
• InChI: InChI=1S/C42H72N2O33/c43-15-17(52)36-64-9(2-46)30(15)72-39-25(60)20(55)33(12(5-49)67-39)75-41-27(62)22(57)35(14(7-51)69-41)77-42-28(63)23(58)34(13(6-50)70-42)76-40-26(61)21(56)32(11(4-48)68-40)74-37-18(53)16(44)29(8(1-45)65-37)71-38-24(59)19(54)31(73-36)10(3-47)66-38/h8-42,45-63H,1-7,43-44H2/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19-,20+,21-,22+,23-,24-,25+,26-,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
• InChIKey: AZDZFYHSSJSYLX-MUODHALBSA-N
• XLogP: -15.30
• TPSA: 565.63 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 35
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.02
LogP ≤ 5	-15.30
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

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

The IUPAC name of (1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30S,31S,33R,35R,36R,37R,38R,39R,40S,41S,42S,43S,44S,45S,46R,47R,48R,49R)-44,48-diamino-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,45,46,47,49-dodecol (CID 21457452) is (1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30S,31S,33R,35R,36R,37R,38R,39R,40S,41S,42S,43S,44S,45S,46R,47R,48R,49R)-44,48-diamino-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,45,46,47,49-dodecol.

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

The canonical SMILES for (1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30S,31S,33R,35R,36R,37R,38R,39R,40S,41S,42S,43S,44S,45S,46R,47R,48R,49R)-44,48-diamino-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,45,46,47,49-dodecol is N[C@@H]1[C@@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](N)[C@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@H]4CO)O[C@@H]3CO.

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

The InChIKey is AZDZFYHSSJSYLX-MUODHALBSA-N. The full InChI is InChI=1S/C42H72N2O33/c43-15-17(52)36-64-9(2-46)30(15)72-39-25(60)20(55)33(12(5-49)67-39)75-41-27(62)22(57)35(14(7-51)69-41)77-42-28(63)23(58)34(13(6-50)70-42)76-40-26(61)21(56)32(11(4-48)68-40)74-37-18(53)16(44)29(8(1-45)65-37)71-38-24(59)19(54)31(73-36)10(3-47)66-38/h8-42,45-63H,1-7,43-44H2/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19-,20+,21-,22+,23-,24-,25+,26-,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1.

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

(1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30S,31S,33R,35R,36R,37R,38R,39R,40S,41S,42S,43S,44S,45S,46R,47R,48R,49R)-44,48-diamino-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,45,46,47,49-dodecol has a molecular weight of 1133.02 g/mol, XLogP of -15.30, 7 rotatable bonds, 21 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30S,31S,33R,35R,36R,37R,38R,39R,40S,41S,42S,43S,44S,45S,46R,47R,48R,49R)-44,48-diamino-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,45,46,47,49-dodecol is sourced from PubChem (CID 21457452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).