3-[[6-[[2-[3-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[6-[3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C69H105O39+ — CID 162845685

About 3-[[6-[[2-[3-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[6-[3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[6-[[2-[3-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[6-[3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162845685) has the molecular formula C69H105O39+ and a molecular weight of 1558.56 g/mol. Its IUPAC name is 3-[[6-[[2-[3-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[6-[3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[[2-[3-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[6-[3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162845685
• Molecular Formula: C69H105O39+
• Molecular Weight: 1558.56 g/mol
• Exact Mass: 1557.62
• IUPAC Name: 3-[[6-[[2-[3-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[6-[3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)OCC1OC(OC2CC3C(O)CC(OC4OC(COC(=O)C=CC5CCC(OC6OC(COC(=O)C=CC7CCC(O)C(O)C7)C(O)C(O)C6O)C(O)C5)C(O)C(O)C4O)CC3[OH+]C2C2CC(O)C(O)C(OC3OC(COC(=O)C=CC4CCC(O)C(O)C4)C(O)C(O)C3O)C2)C(O)C(O)C1O
• InChI: InChI=1S/C69H104O39/c70-32-7-1-26(13-35(32)73)4-10-48(79)97-23-44-54(85)58(89)62(93)67(106-44)102-39-9-3-28(15-37(39)75)6-12-50(81)96-22-43-53(84)57(88)61(92)66(105-43)100-30-18-34(72)31-20-42(104-69-64(95)60(91)56(87)46(108-69)25-99-51(82)21-47(77)78)65(101-40(31)19-30)29-16-38(76)52(83)41(17-29)103-68-63(94)59(90)55(86)45(107-68)24-98-49(80)11-5-27-2-8-33(71)36(74)14-27/h4-6,10-12,26-46,52-76,83-95H,1-3,7-9,13-25H2,(H,77,78)/p+1
• InChIKey: FGQDFHJHZGTTRI-UHFFFAOYSA-O
• XLogP: -9.15
• TPSA: 633.74 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 37
• Rotatable Bonds: 25
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1558.56
LogP ≤ 5	-9.15
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[2-[3-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[6-[3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[6-[[2-[3-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[6-[3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162845685) is 3-[[6-[[2-[3-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[6-[3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[6-[[2-[3-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[6-[3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[6-[[2-[3-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[6-[3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is O=C(O)CC(=O)OCC1OC(OC2CC3C(O)CC(OC4OC(COC(=O)C=CC5CCC(OC6OC(COC(=O)C=CC7CCC(O)C(O)C7)C(O)C(O)C6O)C(O)C5)C(O)C(O)C4O)CC3[OH+]C2C2CC(O)C(O)C(OC3OC(COC(=O)C=CC4CCC(O)C(O)C4)C(O)C(O)C3O)C2)C(O)C(O)C1O.

What is the InChIKey of 3-[[6-[[2-[3-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[6-[3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is FGQDFHJHZGTTRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C69H104O39/c70-32-7-1-26(13-35(32)73)4-10-48(79)97-23-44-54(85)58(89)62(93)67(106-44)102-39-9-3-28(15-37(39)75)6-12-50(81)96-22-43-53(84)57(88)61(92)66(105-43)100-30-18-34(72)31-20-42(104-69-64(95)60(91)56(87)46(108-69)25-99-51(82)21-47(77)78)65(101-40(31)19-30)29-16-38(76)52(83)41(17-29)103-68-63(94)59(90)55(86)45(107-68)24-98-49(80)11-5-27-2-8-33(71)36(74)14-27/h4-6,10-12,26-46,52-76,83-95H,1-3,7-9,13-25H2,(H,77,78)/p+1.

What are the key properties of 3-[[6-[[2-[3-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[6-[3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[6-[[2-[3-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[6-[3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 1558.56 g/mol, XLogP of -9.15, 25 rotatable bonds, 21 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[2-[3-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[6-[3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162845685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).