(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40R,41R,42R,43R,44R,45R,46S,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol

C48H80O40 — CID 21457745

About (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40R,41R,42R,43R,44R,45R,46S,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40R,41R,42R,43R,44R,45R,46S,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol (PubChem CID 21457745) has the molecular formula C48H80O40 and a molecular weight of 1297.13 g/mol. Its IUPAC name is (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40R,41R,42R,43R,44R,45R,46S,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol.

Molecular Properties

• Compound Name: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40R,41R,42R,43R,44R,45R,46S,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol
• PubChem CID: 21457745
• Molecular Formula: C48H80O40
• Molecular Weight: 1297.13 g/mol
• Exact Mass: 1296.42
• IUPAC Name: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40R,41R,42R,43R,44R,45R,46S,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol
• SMILES: OC[C@@H]1OC(O[C@H]2[C@H]3O[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](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)[C@@H](CO)O3)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C48H80O40/c49-1-9-17(57)18(58)25(65)41(73-9)88-40-32(72)39-16(8-56)80-48(40)87-38-15(7-55)79-46(31(71)24(38)64)85-36-13(5-53)77-44(29(69)22(36)62)83-34-11(3-51)75-42(27(67)20(34)60)81-33-10(2-50)74-43(26(66)19(33)59)82-35-12(4-52)76-45(28(68)21(35)61)84-37-14(6-54)78-47(86-39)30(70)23(37)63/h9-72H,1-8H2/t9-,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+,43+,44+,45+,46+,47+,48+/m0/s1
• InChIKey: RBWGLMHXPBBZJO-RTVKWTGISA-N
• XLogP: -17.41
• TPSA: 633.20 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 40
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.13
LogP ≤ 5	-17.41
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40R,41R,42R,43R,44R,45R,46S,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol?

The IUPAC name of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40R,41R,42R,43R,44R,45R,46S,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol (CID 21457745) is (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40R,41R,42R,43R,44R,45R,46S,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol.

What is the SMILES notation for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40R,41R,42R,43R,44R,45R,46S,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol?

The canonical SMILES for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40R,41R,42R,43R,44R,45R,46S,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol is OC[C@@H]1OC(O[C@H]2[C@H]3O[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](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)[C@@H](CO)O3)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40R,41R,42R,43R,44R,45R,46S,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol?

The InChIKey is RBWGLMHXPBBZJO-RTVKWTGISA-N. The full InChI is InChI=1S/C48H80O40/c49-1-9-17(57)18(58)25(65)41(73-9)88-40-32(72)39-16(8-56)80-48(40)87-38-15(7-55)79-46(31(71)24(38)64)85-36-13(5-53)77-44(29(69)22(36)62)83-34-11(3-51)75-42(27(67)20(34)60)81-33-10(2-50)74-43(26(66)19(33)59)82-35-12(4-52)76-45(28(68)21(35)61)84-37-14(6-54)78-47(86-39)30(70)23(37)63/h9-72H,1-8H2/t9-,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+,43+,44+,45+,46+,47+,48+/m0/s1.

What are the key properties of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40R,41R,42R,43R,44R,45R,46S,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol?

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40R,41R,42R,43R,44R,45R,46S,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol has a molecular weight of 1297.13 g/mol, XLogP of -17.41, 10 rotatable bonds, 24 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40R,41R,42R,43R,44R,45R,46S,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol is sourced from PubChem (CID 21457745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).