[(1R,3R,5S,6R,8R,10S,11R,13R,15S,16R,18R,20S,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37S,38S,39S,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,20,25,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-15,30-bis[(4-prop-2-enoxyphenoxy)methyl]-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]nonatetracontan-5-yl]methanol

C74H114O37 — CID 21456196

About [(1R,3R,5S,6R,8R,10S,11R,13R,15S,16R,18R,20S,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37S,38S,39S,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,20,25,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-15,30-bis[(4-prop-2-enoxyphenoxy)methyl]-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]nonatetracontan-5-yl]methanol

[(1R,3R,5S,6R,8R,10S,11R,13R,15S,16R,18R,20S,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37S,38S,39S,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,20,25,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-15,30-bis[(4-prop-2-enoxyphenoxy)methyl]-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]nonatetracontan-5-yl]methanol (PubChem CID 21456196) has the molecular formula C74H114O37 and a molecular weight of 1595.69 g/mol. Its IUPAC name is [(1R,3R,5S,6R,8R,10S,11R,13R,15S,16R,18R,20S,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37S,38S,39S,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,20,25,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-15,30-bis[(4-prop-2-enoxyphenoxy)methyl]-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]nonatetracontan-5-yl]methanol.

Molecular Properties

• Compound Name: [(1R,3R,5S,6R,8R,10S,11R,13R,15S,16R,18R,20S,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37S,38S,39S,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,20,25,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-15,30-bis[(4-prop-2-enoxyphenoxy)methyl]-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]nonatetracontan-5-yl]methanol
• PubChem CID: 21456196
• Molecular Formula: C74H114O37
• Molecular Weight: 1595.69 g/mol
• Exact Mass: 1594.70
• IUPAC Name: [(1R,3R,5S,6R,8R,10S,11R,13R,15S,16R,18R,20S,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37S,38S,39S,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,20,25,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-15,30-bis[(4-prop-2-enoxyphenoxy)methyl]-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]nonatetracontan-5-yl]methanol
• SMILES: C=CCOc1ccc(OC[C@@H]2O[C@@H]3O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@@H](OC)[C@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@H]9[C@H](OC)[C@@H](OC)[C@@H](O[C@H]2[C@H](OC)[C@H]3OC)O[C@H]9CO)O[C@@H]8CO)O[C@@H]7COc2ccc(OCC=C)cc2)O[C@@H]6CO)O[C@H]5CO)O[C@H]4CO)cc1
• InChI: InChI=1S/C74H114O37/c1-17-27-94-36-19-23-38(24-20-36)96-34-45-52-59(85-8)67(93-16)74(104-45)109-51-44(33-79)100-70(63(89-12)58(51)84-7)107-49-42(31-77)102-72(65(91-14)56(49)82-5)111-53-46(35-97-39-25-21-37(22-26-39)95-28-18-2)103-73(66(92-15)60(53)86-9)108-50-43(32-78)99-69(62(88-11)57(50)83-6)105-47-40(29-75)98-68(61(87-10)54(47)80-3)106-48-41(30-76)101-71(110-52)64(90-13)55(48)81-4/h17-26,40-79H,1-2,27-35H2,3-16H3/t40-,41+,42-,43-,44+,45+,46-,47+,48+,49+,50+,51+,52+,53+,54-,55+,56-,57-,58-,59-,60-,61+,62+,63+,64-,65+,66+,67-,68+,69+,70+,71+,72+,73+,74+/m0/s1
• InChIKey: CINKENNKQKVJAW-LJIFKLEWSA-N
• XLogP: -0.77
• TPSA: 396.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 31
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1595.69
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1R,3R,5S,6R,8R,10S,11R,13R,15S,16R,18R,20S,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37S,38S,39S,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,20,25,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-15,30-bis[(4-prop-2-enoxyphenoxy)methyl]-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]nonatetracontan-5-yl]methanol (CID 21456196) is [(1R,3R,5S,6R,8R,10S,11R,13R,15S,16R,18R,20S,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37S,38S,39S,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,20,25,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-15,30-bis[(4-prop-2-enoxyphenoxy)methyl]-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]nonatetracontan-5-yl]methanol.

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

The canonical SMILES for [(1R,3R,5S,6R,8R,10S,11R,13R,15S,16R,18R,20S,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37S,38S,39S,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,20,25,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-15,30-bis[(4-prop-2-enoxyphenoxy)methyl]-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]nonatetracontan-5-yl]methanol is C=CCOc1ccc(OC[C@@H]2O[C@@H]3O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@@H](OC)[C@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@H]9[C@H](OC)[C@@H](OC)[C@@H](O[C@H]2[C@H](OC)[C@H]3OC)O[C@H]9CO)O[C@@H]8CO)O[C@@H]7COc2ccc(OCC=C)cc2)O[C@@H]6CO)O[C@H]5CO)O[C@H]4CO)cc1.

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

The InChIKey is CINKENNKQKVJAW-LJIFKLEWSA-N. The full InChI is InChI=1S/C74H114O37/c1-17-27-94-36-19-23-38(24-20-36)96-34-45-52-59(85-8)67(93-16)74(104-45)109-51-44(33-79)100-70(63(89-12)58(51)84-7)107-49-42(31-77)102-72(65(91-14)56(49)82-5)111-53-46(35-97-39-25-21-37(22-26-39)95-28-18-2)103-73(66(92-15)60(53)86-9)108-50-43(32-78)99-69(62(88-11)57(50)83-6)105-47-40(29-75)98-68(61(87-10)54(47)80-3)106-48-41(30-76)101-71(110-52)64(90-13)55(48)81-4/h17-26,40-79H,1-2,27-35H2,3-16H3/t40-,41+,42-,43-,44+,45+,46-,47+,48+,49+,50+,51+,52+,53+,54-,55+,56-,57-,58-,59-,60-,61+,62+,63+,64-,65+,66+,67-,68+,69+,70+,71+,72+,73+,74+/m0/s1.

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

[(1R,3R,5S,6R,8R,10S,11R,13R,15S,16R,18R,20S,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37S,38S,39S,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,20,25,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-15,30-bis[(4-prop-2-enoxyphenoxy)methyl]-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]nonatetracontan-5-yl]methanol has a molecular weight of 1595.69 g/mol, XLogP of -0.77, 31 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,5S,6R,8R,10S,11R,13R,15S,16R,18R,20S,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37S,38S,39S,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,20,25,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-15,30-bis[(4-prop-2-enoxyphenoxy)methyl]-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]nonatetracontan-5-yl]methanol is sourced from PubChem (CID 21456196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).