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

C66H102O39 — CID 162805229

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

3-[[6-[[5,7-dihydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3,4,5-trihydroxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162805229) has the molecular formula C66H102O39 and a molecular weight of 1519.50 g/mol. Its IUPAC name is 3-[[6-[[5,7-dihydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3,4,5-trihydroxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[[5,7-dihydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3,4,5-trihydroxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162805229
• Molecular Formula: C66H102O39
• Molecular Weight: 1519.50 g/mol
• Exact Mass: 1518.60
• IUPAC Name: 3-[[6-[[5,7-dihydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3,4,5-trihydroxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)OCC1OC(OC2CC3C(O)CC(O)CC3OC2C2CC(OC3OC(CO)C(O)C(O)C3O)C(O)C(OC3OC(COC(=O)C=CC4CCC(OC5OC(COC(=O)C=CC6CCC(OC7OC(CO)C(O)C(O)C7O)CC6)C(O)C(O)C5O)CC4)C(O)C(O)C3O)C2)C(O)C(O)C1O
• InChI: InChI=1S/C66H102O39/c67-19-36-46(77)51(82)56(87)62(101-36)95-28-7-1-24(2-8-28)5-11-42(73)92-21-38-48(79)53(84)57(88)63(103-38)96-29-9-3-25(4-10-29)6-12-43(74)93-22-39-49(80)54(85)59(90)65(104-39)99-34-14-26(13-33(45(34)76)98-64-58(89)52(83)47(78)37(20-68)102-64)61-35(17-30-31(70)15-27(69)16-32(30)97-61)100-66-60(91)55(86)50(81)40(105-66)23-94-44(75)18-41(71)72/h5-6,11-12,24-40,45-70,76-91H,1-4,7-10,13-23H2,(H,71,72)
• InChIKey: XEBYCCAFNOTOTK-UHFFFAOYSA-N
• XLogP: -9.41
• TPSA: 622.33 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 38
• Rotatable Bonds: 25
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1519.50
LogP ≤ 5	-9.41
H-Bond Donors ≤ 5	21
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-[[5,7-dihydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3,4,5-trihydroxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[6-[[5,7-dihydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3,4,5-trihydroxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162805229) is 3-[[6-[[5,7-dihydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3,4,5-trihydroxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

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

The canonical SMILES for 3-[[6-[[5,7-dihydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3,4,5-trihydroxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is O=C(O)CC(=O)OCC1OC(OC2CC3C(O)CC(O)CC3OC2C2CC(OC3OC(CO)C(O)C(O)C3O)C(O)C(OC3OC(COC(=O)C=CC4CCC(OC5OC(COC(=O)C=CC6CCC(OC7OC(CO)C(O)C(O)C7O)CC6)C(O)C(O)C5O)CC4)C(O)C(O)C3O)C2)C(O)C(O)C1O.

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

The InChIKey is XEBYCCAFNOTOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H102O39/c67-19-36-46(77)51(82)56(87)62(101-36)95-28-7-1-24(2-8-28)5-11-42(73)92-21-38-48(79)53(84)57(88)63(103-38)96-29-9-3-25(4-10-29)6-12-43(74)93-22-39-49(80)54(85)59(90)65(104-39)99-34-14-26(13-33(45(34)76)98-64-58(89)52(83)47(78)37(20-68)102-64)61-35(17-30-31(70)15-27(69)16-32(30)97-61)100-66-60(91)55(86)50(81)40(105-66)23-94-44(75)18-41(71)72/h5-6,11-12,24-40,45-70,76-91H,1-4,7-10,13-23H2,(H,71,72).

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

3-[[6-[[5,7-dihydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3,4,5-trihydroxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 1519.50 g/mol, XLogP of -9.41, 25 rotatable bonds, 21 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[5,7-dihydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3,4,5-trihydroxy-6-[3-[4-[3,4,5-trihydroxy-6-[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162805229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).