(5R,10R,11S,15R,16S,20R,25R,30S,35R,36R,37R,38S,39R,40R,42R,44R,45R,46R,48R,49R)-44-amino-20-ethyl-5,10,15,25,30,35-hexakis(hydroxymethyl)-45-methyl-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,46,47,48,49-dodecol

C45H77NO31 — CID 163414759

About (5R,10R,11S,15R,16S,20R,25R,30S,35R,36R,37R,38S,39R,40R,42R,44R,45R,46R,48R,49R)-44-amino-20-ethyl-5,10,15,25,30,35-hexakis(hydroxymethyl)-45-methyl-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,46,47,48,49-dodecol

(5R,10R,11S,15R,16S,20R,25R,30S,35R,36R,37R,38S,39R,40R,42R,44R,45R,46R,48R,49R)-44-amino-20-ethyl-5,10,15,25,30,35-hexakis(hydroxymethyl)-45-methyl-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,46,47,48,49-dodecol (PubChem CID 163414759) has the molecular formula C45H77NO31 and a molecular weight of 1128.09 g/mol. Its IUPAC name is (5R,10R,11S,15R,16S,20R,25R,30S,35R,36R,37R,38S,39R,40R,42R,44R,45R,46R,48R,49R)-44-amino-20-ethyl-5,10,15,25,30,35-hexakis(hydroxymethyl)-45-methyl-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,46,47,48,49-dodecol.

Molecular Properties

• Compound Name: (5R,10R,11S,15R,16S,20R,25R,30S,35R,36R,37R,38S,39R,40R,42R,44R,45R,46R,48R,49R)-44-amino-20-ethyl-5,10,15,25,30,35-hexakis(hydroxymethyl)-45-methyl-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,46,47,48,49-dodecol
• PubChem CID: 163414759
• Molecular Formula: C45H77NO31
• Molecular Weight: 1128.09 g/mol
• Exact Mass: 1127.45
• IUPAC Name: (5R,10R,11S,15R,16S,20R,25R,30S,35R,36R,37R,38S,39R,40R,42R,44R,45R,46R,48R,49R)-44-amino-20-ethyl-5,10,15,25,30,35-hexakis(hydroxymethyl)-45-methyl-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,46,47,48,49-dodecol
• SMILES: CC[C@H]1OC2O[C@H]3[C@H](N)[C@@H](C)C(O[C@H]4[C@H](O)C(O)C(OC5[C@@H](CO)OC(OC6[C@@H](CO)OC(CC7[C@@H](CO)OC(OC8[C@H](O)C(O)C(OC1[C@H](O)C2O)O[C@@H]8CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)O[C@@H]4CO)O[C@@H]3CO
• InChI: InChI=1S/C45H77NO31/c1-3-13-35-25(56)30(61)42(66-13)72-34-16(6-48)68-40(11(2)21(34)46)73-37-18(8-50)69-45(31(62)26(37)57)77-39-20(10-52)71-44(33(64)28(39)59)75-36-17(7-49)65-14(23(54)24(36)55)4-12-15(5-47)67-41(29(60)22(12)53)76-38-19(9-51)70-43(74-35)32(63)27(38)58/h11-45,47-64H,3-10,46H2,1-2H3/t11-,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?,43?,44?,45?/m1/s1
• InChIKey: ADLHUSYSGQPRSH-ASEYQTRJSA-N
• XLogP: -11.91
• TPSA: 510.15 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 32
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.09
LogP ≤ 5	-11.91
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of (5R,10R,11S,15R,16S,20R,25R,30S,35R,36R,37R,38S,39R,40R,42R,44R,45R,46R,48R,49R)-44-amino-20-ethyl-5,10,15,25,30,35-hexakis(hydroxymethyl)-45-methyl-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,46,47,48,49-dodecol?

The IUPAC name of (5R,10R,11S,15R,16S,20R,25R,30S,35R,36R,37R,38S,39R,40R,42R,44R,45R,46R,48R,49R)-44-amino-20-ethyl-5,10,15,25,30,35-hexakis(hydroxymethyl)-45-methyl-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,46,47,48,49-dodecol (CID 163414759) is (5R,10R,11S,15R,16S,20R,25R,30S,35R,36R,37R,38S,39R,40R,42R,44R,45R,46R,48R,49R)-44-amino-20-ethyl-5,10,15,25,30,35-hexakis(hydroxymethyl)-45-methyl-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,46,47,48,49-dodecol.

What is the SMILES notation for (5R,10R,11S,15R,16S,20R,25R,30S,35R,36R,37R,38S,39R,40R,42R,44R,45R,46R,48R,49R)-44-amino-20-ethyl-5,10,15,25,30,35-hexakis(hydroxymethyl)-45-methyl-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,46,47,48,49-dodecol?

The canonical SMILES for (5R,10R,11S,15R,16S,20R,25R,30S,35R,36R,37R,38S,39R,40R,42R,44R,45R,46R,48R,49R)-44-amino-20-ethyl-5,10,15,25,30,35-hexakis(hydroxymethyl)-45-methyl-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,46,47,48,49-dodecol is CC[C@H]1OC2O[C@H]3[C@H](N)[C@@H](C)C(O[C@H]4[C@H](O)C(O)C(OC5[C@@H](CO)OC(OC6[C@@H](CO)OC(CC7[C@@H](CO)OC(OC8[C@H](O)C(O)C(OC1[C@H](O)C2O)O[C@@H]8CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)O[C@@H]4CO)O[C@@H]3CO.

What is the InChIKey of (5R,10R,11S,15R,16S,20R,25R,30S,35R,36R,37R,38S,39R,40R,42R,44R,45R,46R,48R,49R)-44-amino-20-ethyl-5,10,15,25,30,35-hexakis(hydroxymethyl)-45-methyl-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,46,47,48,49-dodecol?

The InChIKey is ADLHUSYSGQPRSH-ASEYQTRJSA-N. The full InChI is InChI=1S/C45H77NO31/c1-3-13-35-25(56)30(61)42(66-13)72-34-16(6-48)68-40(11(2)21(34)46)73-37-18(8-50)69-45(31(62)26(37)57)77-39-20(10-52)71-44(33(64)28(39)59)75-36-17(7-49)65-14(23(54)24(36)55)4-12-15(5-47)67-41(29(60)22(12)53)76-38-19(9-51)70-43(74-35)32(63)27(38)58/h11-45,47-64H,3-10,46H2,1-2H3/t11-,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?,43?,44?,45?/m1/s1.

What are the key properties of (5R,10R,11S,15R,16S,20R,25R,30S,35R,36R,37R,38S,39R,40R,42R,44R,45R,46R,48R,49R)-44-amino-20-ethyl-5,10,15,25,30,35-hexakis(hydroxymethyl)-45-methyl-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,46,47,48,49-dodecol?

(5R,10R,11S,15R,16S,20R,25R,30S,35R,36R,37R,38S,39R,40R,42R,44R,45R,46R,48R,49R)-44-amino-20-ethyl-5,10,15,25,30,35-hexakis(hydroxymethyl)-45-methyl-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,46,47,48,49-dodecol has a molecular weight of 1128.09 g/mol, XLogP of -11.91, 7 rotatable bonds, 19 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10R,11S,15R,16S,20R,25R,30S,35R,36R,37R,38S,39R,40R,42R,44R,45R,46R,48R,49R)-44-amino-20-ethyl-5,10,15,25,30,35-hexakis(hydroxymethyl)-45-methyl-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,46,47,48,49-dodecol is sourced from PubChem (CID 163414759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).