[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47S,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,49,50,51,52,53,54,55,56-pentadecahydroxy-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-48-yl] 2-hydroxybenzoate

C55H84O42 — CID 177384912

About [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47S,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,49,50,51,52,53,54,55,56-pentadecahydroxy-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-48-yl] 2-hydroxybenzoate

[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47S,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,49,50,51,52,53,54,55,56-pentadecahydroxy-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-48-yl] 2-hydroxybenzoate (PubChem CID 177384912) has the molecular formula C55H84O42 and a molecular weight of 1417.24 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,38R,40R,41R,42R,43R,44R,45R,46R,47S,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,49,50,51,52,53,54,55,56-pentadecahydroxy-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-48-yl] 2-hydroxybenzoate.

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,38R,40R,41R,42R,43R,44R,45R,46R,47S,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,49,50,51,52,53,54,55,56-pentadecahydroxy-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-48-yl] 2-hydroxybenzoate
• PubChem CID: 177384912
• Molecular Formula: C55H84O42
• Molecular Weight: 1417.24 g/mol
• Exact Mass: 1416.44
• IUPAC Name: [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47S,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,49,50,51,52,53,54,55,56-pentadecahydroxy-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-48-yl] 2-hydroxybenzoate
• SMILES: O=C(O[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]9[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)[C@@H](CO)O2)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)c1ccccc1O
• InChI: InChI=1S/C55H84O42/c56-5-15-38-23(65)30(72)48(81-15)90-39-16(6-57)82-50(31(73)24(39)66)92-41-18(8-59)84-52(33(75)26(41)68)94-43-20(10-61)86-54(35(77)28(43)70)96-45-22(12-63)88-55(46(37(45)79)89-47(80)13-3-1-2-4-14(13)64)97-44-21(11-62)87-53(36(78)29(44)71)95-42-19(9-60)85-51(34(76)27(42)69)93-40-17(7-58)83-49(91-38)32(74)25(40)67/h1-4,15-46,48-79H,5-12H2/t15-,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-,48-,49-,50-,51-,52-,53-,54-,55-/m1/s1
• InChIKey: BXGSUCUUGAZGGZ-NLGHBDSJSA-N
• XLogP: -15.84
• TPSA: 659.50 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 42
• Rotatable Bonds: 10
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.24
LogP ≤ 5	-15.84
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	42

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,38R,40R,41R,42R,43R,44R,45R,46R,47S,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,49,50,51,52,53,54,55,56-pentadecahydroxy-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-48-yl] 2-hydroxybenzoate?

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,38R,40R,41R,42R,43R,44R,45R,46R,47S,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,49,50,51,52,53,54,55,56-pentadecahydroxy-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-48-yl] 2-hydroxybenzoate (CID 177384912) is [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47S,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,49,50,51,52,53,54,55,56-pentadecahydroxy-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-48-yl] 2-hydroxybenzoate.

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,38R,40R,41R,42R,43R,44R,45R,46R,47S,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,49,50,51,52,53,54,55,56-pentadecahydroxy-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-48-yl] 2-hydroxybenzoate?

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,38R,40R,41R,42R,43R,44R,45R,46R,47S,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,49,50,51,52,53,54,55,56-pentadecahydroxy-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-48-yl] 2-hydroxybenzoate is O=C(O[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]9[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)[C@@H](CO)O2)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)c1ccccc1O.

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,38R,40R,41R,42R,43R,44R,45R,46R,47S,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,49,50,51,52,53,54,55,56-pentadecahydroxy-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-48-yl] 2-hydroxybenzoate?

The InChIKey is BXGSUCUUGAZGGZ-NLGHBDSJSA-N. The full InChI is InChI=1S/C55H84O42/c56-5-15-38-23(65)30(72)48(81-15)90-39-16(6-57)82-50(31(73)24(39)66)92-41-18(8-59)84-52(33(75)26(41)68)94-43-20(10-61)86-54(35(77)28(43)70)96-45-22(12-63)88-55(46(37(45)79)89-47(80)13-3-1-2-4-14(13)64)97-44-21(11-62)87-53(36(78)29(44)71)95-42-19(9-60)85-51(34(76)27(42)69)93-40-17(7-58)83-49(91-38)32(74)25(40)67/h1-4,15-46,48-79H,5-12H2/t15-,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-,48-,49-,50-,51-,52-,53-,54-,55-/m1/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,38R,40R,41R,42R,43R,44R,45R,46R,47S,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,49,50,51,52,53,54,55,56-pentadecahydroxy-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-48-yl] 2-hydroxybenzoate?

[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47S,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,49,50,51,52,53,54,55,56-pentadecahydroxy-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-48-yl] 2-hydroxybenzoate has a molecular weight of 1417.24 g/mol, XLogP of -15.84, 10 rotatable bonds, 24 hydrogen bond donors, and 42 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,38R,40R,41R,42R,43R,44R,45R,46R,47S,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,49,50,51,52,53,54,55,56-pentadecahydroxy-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-48-yl] 2-hydroxybenzoate is sourced from PubChem (CID 177384912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).