3-[[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C67H104O39 — CID 162802621

About 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162802621) has the molecular formula C67H104O39 and a molecular weight of 1533.53 g/mol. Its IUPAC name is 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162802621
• Molecular Formula: C67H104O39
• Molecular Weight: 1533.53 g/mol
• Exact Mass: 1532.62
• IUPAC Name: 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: COC1CC(C=CC(=O)OCC2OC(OC3CCC(C=CC(=O)OCC4OC(OC5CC6C(OC7OC(COC(=O)CC(=O)O)C(O)C(O)C7O)CC(O)CC6OC5C5CCC(O)C(O)C5)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)CC3)C(O)C(O)C2O)CCC1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C67H104O39/c1-92-36-14-26(4-11-33(36)98-64-58(89)52(83)47(78)38(20-68)101-64)6-13-45(76)93-22-40-49(80)54(85)57(88)63(103-40)96-29-8-2-25(3-9-29)5-12-44(75)94-23-42-51(82)56(87)62(106-66-60(91)53(84)48(79)39(21-69)102-66)67(105-42)100-37-18-30-34(97-61(37)27-7-10-31(71)32(72)15-27)16-28(70)17-35(30)99-65-59(90)55(86)50(81)41(104-65)24-95-46(77)19-43(73)74/h5-6,12-13,25-42,47-72,78-91H,2-4,7-11,14-24H2,1H3,(H,73,74)
• InChIKey: FSSNBRANGJFMSC-UHFFFAOYSA-N
• XLogP: -8.75
• TPSA: 611.33 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 38
• Rotatable Bonds: 26
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1533.53
LogP ≤ 5	-8.75
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162802621) is 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

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

The canonical SMILES for 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is COC1CC(C=CC(=O)OCC2OC(OC3CCC(C=CC(=O)OCC4OC(OC5CC6C(OC7OC(COC(=O)CC(=O)O)C(O)C(O)C7O)CC(O)CC6OC5C5CCC(O)C(O)C5)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)CC3)C(O)C(O)C2O)CCC1OC1OC(CO)C(O)C(O)C1O.

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

The InChIKey is FSSNBRANGJFMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H104O39/c1-92-36-14-26(4-11-33(36)98-64-58(89)52(83)47(78)38(20-68)101-64)6-13-45(76)93-22-40-49(80)54(85)57(88)63(103-40)96-29-8-2-25(3-9-29)5-12-44(75)94-23-42-51(82)56(87)62(106-66-60(91)53(84)48(79)39(21-69)102-66)67(105-42)100-37-18-30-34(97-61(37)27-7-10-31(71)32(72)15-27)16-28(70)17-35(30)99-65-59(90)55(86)50(81)41(104-65)24-95-46(77)19-43(73)74/h5-6,12-13,25-42,47-72,78-91H,2-4,7-11,14-24H2,1H3,(H,73,74).

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

3-[[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 1533.53 g/mol, XLogP of -8.75, 26 rotatable bonds, 20 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162802621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).