4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-20-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,25,30,35-pentakis(hydroxymethyl)-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-15-yl]methoxy]-4-oxobutanoic acid

C61H85NO39 — CID 102168193

About 4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-20-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,25,30,35-pentakis(hydroxymethyl)-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-15-yl]methoxy]-4-oxobutanoic acid

4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-20-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,25,30,35-pentakis(hydroxymethyl)-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-15-yl]methoxy]-4-oxobutanoic acid (PubChem CID 102168193) has the molecular formula C61H85NO39 and a molecular weight of 1456.32 g/mol. Its IUPAC name is 4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-20-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,25,30,35-pentakis(hydroxymethyl)-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-15-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-20-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,25,30,35-pentakis(hydroxymethyl)-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-15-yl]methoxy]-4-oxobutanoic acid
• PubChem CID: 102168193
• Molecular Formula: C61H85NO39
• Molecular Weight: 1456.32 g/mol
• Exact Mass: 1455.47
• IUPAC Name: 4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-20-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,25,30,35-pentakis(hydroxymethyl)-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-15-yl]methoxy]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)OC[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]1[C@H](O)[C@H]2O)O[C@@H]8CNC(=O)OCC1c2ccccc2-c2ccccc21)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
• InChI: InChI=1S/C61H85NO39/c63-12-25-48-34(72)41(79)55(89-25)95-47-24(11-62-61(85)87-17-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23)88-54(40(78)33(47)71)101-53-30(18-86-32(70)10-9-31(68)69)94-60(46(84)39(53)77)100-52-29(16-67)93-59(45(83)38(52)76)99-51-28(15-66)92-58(44(82)37(51)75)98-50-27(14-65)91-57(43(81)36(50)74)97-49-26(13-64)90-56(96-48)42(80)35(49)73/h1-8,23-30,33-60,63-67,71-84H,9-18H2,(H,62,85)(H,68,69)/t24-,25-,26-,27-,28-,29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m1/s1
• InChIKey: DGQBWVSBVUEUMJ-XDEAYYQYSA-N
• XLogP: -11.27
• TPSA: 615.52 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 38
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.32
LogP ≤ 5	-11.27
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-20-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,25,30,35-pentakis(hydroxymethyl)-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-15-yl]methoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-20-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,25,30,35-pentakis(hydroxymethyl)-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-15-yl]methoxy]-4-oxobutanoic acid (CID 102168193) is 4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-20-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,25,30,35-pentakis(hydroxymethyl)-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-15-yl]methoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-20-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,25,30,35-pentakis(hydroxymethyl)-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-15-yl]methoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-20-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,25,30,35-pentakis(hydroxymethyl)-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-15-yl]methoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OC[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]1[C@H](O)[C@H]2O)O[C@@H]8CNC(=O)OCC1c2ccccc2-c2ccccc21)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 4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-20-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,25,30,35-pentakis(hydroxymethyl)-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-15-yl]methoxy]-4-oxobutanoic acid?

The InChIKey is DGQBWVSBVUEUMJ-XDEAYYQYSA-N. The full InChI is InChI=1S/C61H85NO39/c63-12-25-48-34(72)41(79)55(89-25)95-47-24(11-62-61(85)87-17-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23)88-54(40(78)33(47)71)101-53-30(18-86-32(70)10-9-31(68)69)94-60(46(84)39(53)77)100-52-29(16-67)93-59(45(83)38(52)76)99-51-28(15-66)92-58(44(82)37(51)75)98-50-27(14-65)91-57(43(81)36(50)74)97-49-26(13-64)90-56(96-48)42(80)35(49)73/h1-8,23-30,33-60,63-67,71-84H,9-18H2,(H,62,85)(H,68,69)/t24-,25-,26-,27-,28-,29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m1/s1.

What are the key properties of 4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-20-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,25,30,35-pentakis(hydroxymethyl)-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-15-yl]methoxy]-4-oxobutanoic acid?

4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-20-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,25,30,35-pentakis(hydroxymethyl)-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-15-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 1456.32 g/mol, XLogP of -11.27, 14 rotatable bonds, 21 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-20-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,25,30,35-pentakis(hydroxymethyl)-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-15-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 102168193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).