(1R,2R,4S,6R,7S,8S,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-2,6,8-triol

C56H92O29 — CID 163011662

About (1R,2R,4S,6R,7S,8S,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-2,6,8-triol

(1R,2R,4S,6R,7S,8S,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-2,6,8-triol (PubChem CID 163011662) has the molecular formula C56H92O29 and a molecular weight of 1229.32 g/mol. Its IUPAC name is (1R,2R,4S,6R,7S,8S,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-2,6,8-triol.

Molecular Properties

• Compound Name: (1R,2R,4S,6R,7S,8S,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-2,6,8-triol
• PubChem CID: 163011662
• Molecular Formula: C56H92O29
• Molecular Weight: 1229.32 g/mol
• Exact Mass: 1228.57
• IUPAC Name: (1R,2R,4S,6R,7S,8S,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-2,6,8-triol
• SMILES: C[C@H](CC[C@@]1(O)O[C@H]2C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]2(O)[C@@H]1C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C56H92O29/c1-21(18-75-47-42(69)39(66)36(63)31(82-47)20-77-48-41(68)38(65)35(62)29(16-57)80-48)8-13-55(73)23(3)56(74)32(85-55)15-54(72)27-7-6-24-14-25(9-11-52(24,4)26(27)10-12-53(54,56)5)79-51-46(84-50-43(70)37(64)33(60)22(2)78-50)44(71)45(30(17-58)81-51)83-49-40(67)34(61)28(59)19-76-49/h6,21-23,25-51,57-74H,7-20H2,1-5H3/t21-,22+,23-,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+,53+,54-,55-,56-/m1/s1
• InChIKey: GHGLEIVXWGXUGZ-KGVMETIESA-N
• XLogP: -6.31
• TPSA: 465.67 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.32
LogP ≤ 5	-6.31
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,6R,7S,8S,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-2,6,8-triol?

The IUPAC name of (1R,2R,4S,6R,7S,8S,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-2,6,8-triol (CID 163011662) is (1R,2R,4S,6R,7S,8S,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-2,6,8-triol.

What is the SMILES notation for (1R,2R,4S,6R,7S,8S,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-2,6,8-triol?

The canonical SMILES for (1R,2R,4S,6R,7S,8S,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-2,6,8-triol is C[C@H](CC[C@@]1(O)O[C@H]2C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]2(O)[C@@H]1C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (1R,2R,4S,6R,7S,8S,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-2,6,8-triol?

The InChIKey is GHGLEIVXWGXUGZ-KGVMETIESA-N. The full InChI is InChI=1S/C56H92O29/c1-21(18-75-47-42(69)39(66)36(63)31(82-47)20-77-48-41(68)38(65)35(62)29(16-57)80-48)8-13-55(73)23(3)56(74)32(85-55)15-54(72)27-7-6-24-14-25(9-11-52(24,4)26(27)10-12-53(54,56)5)79-51-46(84-50-43(70)37(64)33(60)22(2)78-50)44(71)45(30(17-58)81-51)83-49-40(67)34(61)28(59)19-76-49/h6,21-23,25-51,57-74H,7-20H2,1-5H3/t21-,22+,23-,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+,53+,54-,55-,56-/m1/s1.

What are the key properties of (1R,2R,4S,6R,7S,8S,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-2,6,8-triol?

(1R,2R,4S,6R,7S,8S,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-2,6,8-triol has a molecular weight of 1229.32 g/mol, XLogP of -6.31, 17 rotatable bonds, 18 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4S,6R,7S,8S,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-2,6,8-triol is sourced from PubChem (CID 163011662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).