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

C56H92O27 — CID 15603721

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

(3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 15603721) has the molecular formula C56H92O27 and a molecular weight of 1197.32 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 15603721
• Molecular Formula: C56H92O27
• Molecular Weight: 1197.32 g/mol
• Exact Mass: 1196.58
• IUPAC Name: (3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(CO)CCC1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@@H](O)[C@@H]8O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](OC7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
• InChI: InChI=1S/C56H92O27/c1-21(16-57)8-13-56(72)22(2)34-30(83-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)75-53-48(82-50-42(69)39(66)45(23(3)74-50)79-51-41(68)38(65)36(63)31(17-58)76-51)43(70)46(33(19-60)78-53)80-52-44(71)47(37(64)32(18-59)77-52)81-49-40(67)35(62)29(61)20-73-49/h6,21-23,25-53,57-72H,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?/m0/s1
• InChIKey: BLUKRXTYCCOMQY-QKWDWAGJSA-N
• XLogP: -4.54
• TPSA: 425.21 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.32
LogP ≤ 5	-4.54
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 15603721) is (3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(CO)CCC1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@@H](O)[C@@H]8O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](OC7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C.

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

The InChIKey is BLUKRXTYCCOMQY-QKWDWAGJSA-N. The full InChI is InChI=1S/C56H92O27/c1-21(16-57)8-13-56(72)22(2)34-30(83-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)75-53-48(82-50-42(69)39(66)45(23(3)74-50)79-51-41(68)38(65)36(63)31(17-58)76-51)43(70)46(33(19-60)78-53)80-52-44(71)47(37(64)32(18-59)77-52)81-49-40(67)35(62)29(61)20-73-49/h6,21-23,25-53,57-72H,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?/m0/s1.

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

(3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1197.32 g/mol, XLogP of -4.54, 17 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 15603721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).