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

C45H76O36 — CID 50909287

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

(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(2R)-2-hydroxypropoxy]-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 50909287) has the molecular formula C45H76O36 and a molecular weight of 1193.07 g/mol. Its IUPAC name is (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(2R)-2-hydroxypropoxy]-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: (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(2R)-2-hydroxypropoxy]-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: 50909287
• Molecular Formula: C45H76O36
• Molecular Weight: 1193.07 g/mol
• Exact Mass: 1192.41
• IUPAC Name: (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(2R)-2-hydroxypropoxy]-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: C[C@@H](O)CO[C@H]1[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](O)[C@H](O)[C@H](O[C@@H]8[C@@H](O)[C@H](O)[C@H](O[C@H]([C@H]1O)[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/C45H76O36/c1-10(53)9-67-38-30(66)37-17(8-52)74-45(38)81-36-16(7-51)73-43(29(65)23(36)59)79-34-14(5-49)71-41(27(63)21(34)57)77-32-12(3-47)69-39(25(61)19(32)55)75-31-11(2-46)68-40(24(60)18(31)54)76-33-13(4-48)70-42(26(62)20(33)56)78-35-15(6-50)72-44(80-37)28(64)22(35)58/h10-66H,2-9H2,1H3/t10-,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+/m1/s1
• InChIKey: AWDODIOBYTUSHB-GWDCWWMNSA-N
• XLogP: -14.83
• TPSA: 563.28 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 36
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.07
LogP ≤ 5	-14.83
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(2R)-2-hydroxypropoxy]-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 (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(2R)-2-hydroxypropoxy]-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 50909287) is (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(2R)-2-hydroxypropoxy]-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 (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(2R)-2-hydroxypropoxy]-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 (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(2R)-2-hydroxypropoxy]-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 C[C@@H](O)CO[C@H]1[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](O)[C@H](O)[C@H](O[C@@H]8[C@@H](O)[C@H](O)[C@H](O[C@H]([C@H]1O)[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 (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(2R)-2-hydroxypropoxy]-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 AWDODIOBYTUSHB-GWDCWWMNSA-N. The full InChI is InChI=1S/C45H76O36/c1-10(53)9-67-38-30(66)37-17(8-52)74-45(38)81-36-16(7-51)73-43(29(65)23(36)59)79-34-14(5-49)71-41(27(63)21(34)57)77-32-12(3-47)69-39(25(61)19(32)55)75-31-11(2-46)68-40(24(60)18(31)54)76-33-13(4-48)70-42(26(62)20(33)56)78-35-15(6-50)72-44(80-37)28(64)22(35)58/h10-66H,2-9H2,1H3/t10-,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+/m1/s1.

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

(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(2R)-2-hydroxypropoxy]-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 1193.07 g/mol, XLogP of -14.83, 10 rotatable bonds, 21 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(2R)-2-hydroxypropoxy]-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 50909287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).