(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-7-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C55H86O28 — CID 10351348

About (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-7-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-7-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 10351348) has the molecular formula C55H86O28 and a molecular weight of 1195.26 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-7-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-7-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 10351348
• Molecular Formula: C55H86O28
• Molecular Weight: 1195.26 g/mol
• Exact Mass: 1194.53
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-7-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C=C1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[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]7O)[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[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/c1-19-14-75-55(47(71)43(19)79-49-41(68)38(65)34(61)20(2)76-49)27(15-74-54(18-57)46(70)37(64)31(13-56)82-54)33-30(83-55)12-26-24-7-6-22-10-23(58)11-32(53(22,5)25(24)8-9-52(26,33)4)78-51-45(81-50-42(69)39(66)35(62)21(3)77-50)44(29(60)17-73-51)80-48-40(67)36(63)28(59)16-72-48/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: ZYOYPWCULNOOEJ-YWKPMTGYSA-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,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-7-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-7-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 10351348) is (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-7-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-7-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-7-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C=C1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[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]7O)[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[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,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-7-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is ZYOYPWCULNOOEJ-YWKPMTGYSA-N. The full InChI is InChI=1S/C55H86O28/c1-19-14-75-55(47(71)43(19)79-49-41(68)38(65)34(61)20(2)76-49)27(15-74-54(18-57)46(70)37(64)31(13-56)82-54)33-30(83-55)12-26-24-7-6-22-10-23(58)11-32(53(22,5)25(24)8-9-52(26,33)4)78-51-45(81-50-42(69)39(66)35(62)21(3)77-50)44(29(60)17-73-51)80-48-40(67)36(63)28(59)16-72-48/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,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-7-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-7-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-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,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-7-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 10351348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).