(2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol

C55H86O28 — CID 171318607

About (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 171318607) has the molecular formula C55H86O28 and a molecular weight of 1195.26 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 171318607
• Molecular Formula: C55H86O28
• Molecular Weight: 1195.26 g/mol
• Exact Mass: 1194.53
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C=C1CO[C@@]2(O[C@H]3CC4[C@@H]5CC=C6C[C@@H](O)C[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]7O[C@@H](C)[C@H](O)[C@@H](O[C@@H]8OC[C@](O)(CO)[C@H]8O)[C@H]7O)[C@]6(C)C5CC[C@]4(C)[C@H]3[C@@H]2CO)[C@@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C55H86O28/c1-19-15-74-55(45(69)41(19)79-48-39(67)37(65)33(61)20(2)75-48)27(13-56)32-29(83-55)12-26-24-7-6-22-10-23(59)11-31(53(22,5)25(24)8-9-52(26,32)4)78-50-44(43(36(64)30(14-57)77-50)81-47-38(66)35(63)28(60)16-72-47)82-49-40(68)42(34(62)21(3)76-49)80-51-46(70)54(71,17-58)18-73-51/h6,20-21,23-51,56-71H,1,7-18H2,2-5H3/t20-,21+,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+,53+,54-,55+/m1/s1
• InChIKey: FNQPZLSWGDNWLQ-BSIIDHANSA-N
• XLogP: -6.03
• TPSA: 434.44 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.26
LogP ≤ 5	-6.03
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol (CID 171318607) is (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol is C=C1CO[C@@]2(O[C@H]3CC4[C@@H]5CC=C6C[C@@H](O)C[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]7O[C@@H](C)[C@H](O)[C@@H](O[C@@H]8OC[C@](O)(CO)[C@H]8O)[C@H]7O)[C@]6(C)C5CC[C@]4(C)[C@H]3[C@@H]2CO)[C@@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is FNQPZLSWGDNWLQ-BSIIDHANSA-N. The full InChI is InChI=1S/C55H86O28/c1-19-15-74-55(45(69)41(19)79-48-39(67)37(65)33(61)20(2)75-48)27(13-56)32-29(83-55)12-26-24-7-6-22-10-23(59)11-31(53(22,5)25(24)8-9-52(26,32)4)78-50-44(43(36(64)30(14-57)77-50)81-47-38(66)35(63)28(60)16-72-47)82-49-40(68)42(34(62)21(3)76-49)80-51-46(70)54(71,17-58)18-73-51/h6,20-21,23-51,56-71H,1,7-18H2,2-5H3/t20-,21+,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+,53+,54-,55+/m1/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1195.26 g/mol, XLogP of -6.03, 13 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 171318607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).