2-[[(1S,3R,5S,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40S,41R,42R,43R,44R,45S,46R,47S,48S,49R,50R,51R,52R,53R,54R,55R,56R)-40-[(2-carboxyanilino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,20,25,30-hexakis(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-35-yl]methylamino]benzoic acid

C62H90N2O42 — CID 25082606

About 2-[[(1S,3R,5S,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40S,41R,42R,43R,44R,45S,46R,47S,48S,49R,50R,51R,52R,53R,54R,55R,56R)-40-[(2-carboxyanilino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,20,25,30-hexakis(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-35-yl]methylamino]benzoic acid

2-[[(1S,3R,5S,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40S,41R,42R,43R,44R,45S,46R,47S,48S,49R,50R,51R,52R,53R,54R,55R,56R)-40-[(2-carboxyanilino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,20,25,30-hexakis(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-35-yl]methylamino]benzoic acid (PubChem CID 25082606) has the molecular formula C62H90N2O42 and a molecular weight of 1535.37 g/mol. Its IUPAC name is 2-[[(1S,3R,5S,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40S,41R,42R,43R,44R,45S,46R,47S,48S,49R,50R,51R,52R,53R,54R,55R,56R)-40-[(2-carboxyanilino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,20,25,30-hexakis(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-35-yl]methylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(1S,3R,5S,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40S,41R,42R,43R,44R,45S,46R,47S,48S,49R,50R,51R,52R,53R,54R,55R,56R)-40-[(2-carboxyanilino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,20,25,30-hexakis(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-35-yl]methylamino]benzoic acid
• PubChem CID: 25082606
• Molecular Formula: C62H90N2O42
• Molecular Weight: 1535.37 g/mol
• Exact Mass: 1534.50
• IUPAC Name: 2-[[(1S,3R,5S,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40S,41R,42R,43R,44R,45S,46R,47S,48S,49R,50R,51R,52R,53R,54R,55R,56R)-40-[(2-carboxyanilino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,20,25,30-hexakis(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-35-yl]methylamino]benzoic acid
• SMILES: O=C(O)c1ccccc1NC[C@@H]1O[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]1[C@H](O)[C@H]2O)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]3CNc1ccccc1C(=O)O
• InChI: InChI=1S/C62H90N2O42/c65-11-23-47-32(74)40(82)58(94-23)103-49-25(13-67)96-60(42(84)34(49)76)105-51-27(15-69)98-62(44(86)36(51)78)106-52-28(16-70)97-61(43(85)35(52)77)104-50-26(14-68)95-59(41(83)33(50)75)102-48-24(12-66)93-57(39(81)31(48)73)100-46-22(10-64-20-8-4-2-6-18(20)54(89)90)91-55(37(79)29(46)71)99-45-21(92-56(101-47)38(80)30(45)72)9-63-19-7-3-1-5-17(19)53(87)88/h1-8,21-52,55-86H,9-16H2,(H,87,88)(H,89,90)/t21-,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-,49-,50-,51-,52-,55-,56-,57-,58-,59-,60-,61-,62-/m1/s1
• InChIKey: SLRWBDLXNXFCHW-OOJNILQPSA-N
• XLogP: -13.77
• TPSA: 691.40 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 42
• Rotatable Bonds: 14
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1535.37
LogP ≤ 5	-13.77
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R,5S,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40S,41R,42R,43R,44R,45S,46R,47S,48S,49R,50R,51R,52R,53R,54R,55R,56R)-40-[(2-carboxyanilino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,20,25,30-hexakis(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-35-yl]methylamino]benzoic acid?

The IUPAC name of 2-[[(1S,3R,5S,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40S,41R,42R,43R,44R,45S,46R,47S,48S,49R,50R,51R,52R,53R,54R,55R,56R)-40-[(2-carboxyanilino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,20,25,30-hexakis(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-35-yl]methylamino]benzoic acid (CID 25082606) is 2-[[(1S,3R,5S,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40S,41R,42R,43R,44R,45S,46R,47S,48S,49R,50R,51R,52R,53R,54R,55R,56R)-40-[(2-carboxyanilino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,20,25,30-hexakis(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-35-yl]methylamino]benzoic acid.

What is the SMILES notation for 2-[[(1S,3R,5S,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40S,41R,42R,43R,44R,45S,46R,47S,48S,49R,50R,51R,52R,53R,54R,55R,56R)-40-[(2-carboxyanilino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,20,25,30-hexakis(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-35-yl]methylamino]benzoic acid?

The canonical SMILES for 2-[[(1S,3R,5S,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40S,41R,42R,43R,44R,45S,46R,47S,48S,49R,50R,51R,52R,53R,54R,55R,56R)-40-[(2-carboxyanilino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,20,25,30-hexakis(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-35-yl]methylamino]benzoic acid is O=C(O)c1ccccc1NC[C@@H]1O[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]1[C@H](O)[C@H]2O)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]3CNc1ccccc1C(=O)O.

What is the InChIKey of 2-[[(1S,3R,5S,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40S,41R,42R,43R,44R,45S,46R,47S,48S,49R,50R,51R,52R,53R,54R,55R,56R)-40-[(2-carboxyanilino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,20,25,30-hexakis(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-35-yl]methylamino]benzoic acid?

The InChIKey is SLRWBDLXNXFCHW-OOJNILQPSA-N. The full InChI is InChI=1S/C62H90N2O42/c65-11-23-47-32(74)40(82)58(94-23)103-49-25(13-67)96-60(42(84)34(49)76)105-51-27(15-69)98-62(44(86)36(51)78)106-52-28(16-70)97-61(43(85)35(52)77)104-50-26(14-68)95-59(41(83)33(50)75)102-48-24(12-66)93-57(39(81)31(48)73)100-46-22(10-64-20-8-4-2-6-18(20)54(89)90)91-55(37(79)29(46)71)99-45-21(92-56(101-47)38(80)30(45)72)9-63-19-7-3-1-5-17(19)53(87)88/h1-8,21-52,55-86H,9-16H2,(H,87,88)(H,89,90)/t21-,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-,49-,50-,51-,52-,55-,56-,57-,58-,59-,60-,61-,62-/m1/s1.

What are the key properties of 2-[[(1S,3R,5S,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40S,41R,42R,43R,44R,45S,46R,47S,48S,49R,50R,51R,52R,53R,54R,55R,56R)-40-[(2-carboxyanilino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,20,25,30-hexakis(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-35-yl]methylamino]benzoic acid?

2-[[(1S,3R,5S,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40S,41R,42R,43R,44R,45S,46R,47S,48S,49R,50R,51R,52R,53R,54R,55R,56R)-40-[(2-carboxyanilino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,20,25,30-hexakis(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-35-yl]methylamino]benzoic acid has a molecular weight of 1535.37 g/mol, XLogP of -13.77, 14 rotatable bonds, 26 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,3R,5S,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40S,41R,42R,43R,44R,45S,46R,47S,48S,49R,50R,51R,52R,53R,54R,55R,56R)-40-[(2-carboxyanilino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,20,25,30-hexakis(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-35-yl]methylamino]benzoic acid is sourced from PubChem (CID 25082606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).