3-[[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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

C45H70O26 — CID 162948753

About 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 162948753) has the molecular formula C45H70O26 and a molecular weight of 1027.03 g/mol. Its IUPAC name is 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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: 162948753
• Molecular Formula: C45H70O26
• Molecular Weight: 1027.03 g/mol
• Exact Mass: 1026.42
• IUPAC Name: 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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: O=C(O)CC(=O)OCC1OC(OC2CC(O)CC3OC(C4CCC(O)C(O)C4)C(OC4OC(COC(=O)C=CC5CCC(O)CC5)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)CC23)C(O)C(O)C1O
• InChI: InChI=1S/C45H70O26/c46-14-27-33(55)36(58)40(62)44(68-27)71-42-38(60)35(57)29(15-63-31(53)8-3-17-1-5-19(47)6-2-17)70-45(42)67-26-12-21-24(65-41(26)18-4-7-22(49)23(50)9-18)10-20(48)11-25(21)66-43-39(61)37(59)34(56)28(69-43)16-64-32(54)13-30(51)52/h3,8,17-29,33-50,55-62H,1-2,4-7,9-16H2,(H,51,52)
• InChIKey: IGCIYLGHVSNMSV-UHFFFAOYSA-N
• XLogP: -5.69
• TPSA: 417.50 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.03
LogP ≤ 5	-5.69
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'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-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 162948753) is 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 O=C(O)CC(=O)OCC1OC(OC2CC(O)CC3OC(C4CCC(O)C(O)C4)C(OC4OC(COC(=O)C=CC5CCC(O)CC5)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)CC23)C(O)C(O)C1O.

What is the InChIKey of 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 IGCIYLGHVSNMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70O26/c46-14-27-33(55)36(58)40(62)44(68-27)71-42-38(60)35(57)29(15-63-31(53)8-3-17-1-5-19(47)6-2-17)70-45(42)67-26-12-21-24(65-41(26)18-4-7-22(49)23(50)9-18)10-20(48)11-25(21)66-43-39(61)37(59)34(56)28(69-43)16-64-32(54)13-30(51)52/h3,8,17-29,33-50,55-62H,1-2,4-7,9-16H2,(H,51,52).

What are the key properties of 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 1027.03 g/mol, XLogP of -5.69, 16 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 162948753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).