(5R,10R,11S,15R,18S,20R,21S,25R,30R,35R,36R,37R,38R,41R,42R,44R,45R,46R,48R)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

C42H70O35 — CID 130342844

About (5R,10R,11S,15R,18S,20R,21S,25R,30R,35R,36R,37R,38R,41R,42R,44R,45R,46R,48R)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

(5R,10R,11S,15R,18S,20R,21S,25R,30R,35R,36R,37R,38R,41R,42R,44R,45R,46R,48R)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol (PubChem CID 130342844) has the molecular formula C42H70O35 and a molecular weight of 1134.99 g/mol. Its IUPAC name is (5R,10R,11S,15R,18S,20R,21S,25R,30R,35R,36R,37R,38R,41R,42R,44R,45R,46R,48R)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol.

Molecular Properties

• Compound Name: (5R,10R,11S,15R,18S,20R,21S,25R,30R,35R,36R,37R,38R,41R,42R,44R,45R,46R,48R)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
• PubChem CID: 130342844
• Molecular Formula: C42H70O35
• Molecular Weight: 1134.99 g/mol
• Exact Mass: 1134.37
• IUPAC Name: (5R,10R,11S,15R,18S,20R,21S,25R,30R,35R,36R,37R,38R,41R,42R,44R,45R,46R,48R)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
• SMILES: OC[C@H]1OC2O[C@H]3[C@H](O)C(O)[C@H](OC4[C@@H](CO)OC(O[C@H]5[C@H](O)C(O)C(OC6[C@H](O)C(O)C(OC7[C@@H](CO)OC(OC8[C@H](O)C(O)C(OC1C(O)[C@H]2O)O[C@@H]8CO)[C@H](O)[C@H]7O)O[C@@H]6CO)O[C@@H]5CO)[C@H](O)[C@H]4O)O[C@@H]3CO
• InChI: InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/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: WHGYBXFWUBPSRW-WFVXHUMVSA-N
• XLogP: -15.23
• TPSA: 554.05 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	1134.99
LogP ≤ 5	-15.23
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of (5R,10R,11S,15R,18S,20R,21S,25R,30R,35R,36R,37R,38R,41R,42R,44R,45R,46R,48R)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol?

The IUPAC name of (5R,10R,11S,15R,18S,20R,21S,25R,30R,35R,36R,37R,38R,41R,42R,44R,45R,46R,48R)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol (CID 130342844) is (5R,10R,11S,15R,18S,20R,21S,25R,30R,35R,36R,37R,38R,41R,42R,44R,45R,46R,48R)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol.

What is the SMILES notation for (5R,10R,11S,15R,18S,20R,21S,25R,30R,35R,36R,37R,38R,41R,42R,44R,45R,46R,48R)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol?

The canonical SMILES for (5R,10R,11S,15R,18S,20R,21S,25R,30R,35R,36R,37R,38R,41R,42R,44R,45R,46R,48R)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol is OC[C@H]1OC2O[C@H]3[C@H](O)C(O)[C@H](OC4[C@@H](CO)OC(O[C@H]5[C@H](O)C(O)C(OC6[C@H](O)C(O)C(OC7[C@@H](CO)OC(OC8[C@H](O)C(O)C(OC1C(O)[C@H]2O)O[C@@H]8CO)[C@H](O)[C@H]7O)O[C@@H]6CO)O[C@@H]5CO)[C@H](O)[C@H]4O)O[C@@H]3CO.

What is the InChIKey of (5R,10R,11S,15R,18S,20R,21S,25R,30R,35R,36R,37R,38R,41R,42R,44R,45R,46R,48R)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol?

The InChIKey is WHGYBXFWUBPSRW-WFVXHUMVSA-N. The full InChI is InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/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 (5R,10R,11S,15R,18S,20R,21S,25R,30R,35R,36R,37R,38R,41R,42R,44R,45R,46R,48R)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol?

(5R,10R,11S,15R,18S,20R,21S,25R,30R,35R,36R,37R,38R,41R,42R,44R,45R,46R,48R)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol has a molecular weight of 1134.99 g/mol, XLogP of -15.23, 7 rotatable bonds, 21 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10R,11S,15R,18S,20R,21S,25R,30R,35R,36R,37R,38R,41R,42R,44R,45R,46R,48R)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol is sourced from PubChem (CID 130342844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).