(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,9S,12S,13R,14R,16S,18R,19R)-19-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol

C40H66O14 — CID 25082646

About (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,9S,12S,13R,14R,16S,18R,19R)-19-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,9S,12S,13R,14R,16S,18R,19R)-19-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 25082646) has the molecular formula C40H66O14 and a molecular weight of 770.95 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,9S,12S,13R,14R,16S,18R,19R)-19-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,9S,12S,13R,14R,16S,18R,19R)-19-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 25082646
• Molecular Formula: C40H66O14
• Molecular Weight: 770.95 g/mol
• Exact Mass: 770.45
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,9S,12S,13R,14R,16S,18R,19R)-19-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol
• SMILES: CO[C@]1(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4C[C@@H](O)[C@]56C[C@H]5C[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)[C@]6(C)[C@H]4CC[C@]3(C)C2C1C
• InChI: InChI=1S/C40H66O14/c1-17(16-50-35-33(47)32(46)30(44)25(15-41)52-35)7-10-40(49-6)18(2)28-24(54-40)13-23-21-12-26(42)39-14-20(39)11-27(38(39,5)22(21)8-9-37(23,28)4)53-36-34(48)31(45)29(43)19(3)51-36/h17-36,41-48H,7-16H2,1-6H3/t17-,18?,19+,20+,21+,22-,23-,24-,25+,26+,27+,28?,29-,30+,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+/m0/s1
• InChIKey: FPKQNCUSSMFAHA-DOUQEPMESA-N
• XLogP: 0.66
• TPSA: 217.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.95
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,9S,12S,13R,14R,16S,18R,19R)-19-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,9S,12S,13R,14R,16S,18R,19R)-19-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol (CID 25082646) is (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,9S,12S,13R,14R,16S,18R,19R)-19-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,9S,12S,13R,14R,16S,18R,19R)-19-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,9S,12S,13R,14R,16S,18R,19R)-19-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol is CO[C@]1(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4C[C@@H](O)[C@]56C[C@H]5C[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)[C@]6(C)[C@H]4CC[C@]3(C)C2C1C.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,9S,12S,13R,14R,16S,18R,19R)-19-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol?

The InChIKey is FPKQNCUSSMFAHA-DOUQEPMESA-N. The full InChI is InChI=1S/C40H66O14/c1-17(16-50-35-33(47)32(46)30(44)25(15-41)52-35)7-10-40(49-6)18(2)28-24(54-40)13-23-21-12-26(42)39-14-20(39)11-27(38(39,5)22(21)8-9-37(23,28)4)53-36-34(48)31(45)29(43)19(3)51-36/h17-36,41-48H,7-16H2,1-6H3/t17-,18?,19+,20+,21+,22-,23-,24-,25+,26+,27+,28?,29-,30+,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+/m0/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,9S,12S,13R,14R,16S,18R,19R)-19-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol?

(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,9S,12S,13R,14R,16S,18R,19R)-19-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 770.95 g/mol, XLogP of 0.66, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,9S,12S,13R,14R,16S,18R,19R)-19-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 25082646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).