2-[2-[11-[4,5-dihydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

C50H84O29 — CID 162932360

About 2-[2-[11-[4,5-dihydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

2-[2-[11-[4,5-dihydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162932360) has the molecular formula C50H84O29 and a molecular weight of 1149.19 g/mol. Its IUPAC name is 2-[2-[11-[4,5-dihydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-[11-[4,5-dihydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162932360
• Molecular Formula: C50H84O29
• Molecular Weight: 1149.19 g/mol
• Exact Mass: 1148.51
• IUPAC Name: 2-[2-[11-[4,5-dihydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC(=CCCC(C)=COC1OC(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O)CCC=C(C)COC1OC(CO)C(O)C(O)(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O
• InChI: InChI=1S/C50H84O29/c1-18(10-8-12-19(2)16-68-48-41(77-45-37(63)33(59)28(54)22(5)71-45)40(31(57)25(14-51)74-48)76-44-36(62)32(58)27(53)21(4)70-44)11-9-13-20(3)17-69-49-43(78-46-38(64)34(60)29(55)23(6)72-46)50(67,42(66)26(15-52)75-49)79-47-39(65)35(61)30(56)24(7)73-47/h10,13,16,21-49,51-67H,8-9,11-12,14-15,17H2,1-7H3
• InChIKey: KSNBPYLEKUNGMN-UHFFFAOYSA-N
• XLogP: -6.30
• TPSA: 454.67 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.19
LogP ≤ 5	-6.30
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[11-[4,5-dihydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[2-[11-[4,5-dihydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 162932360) is 2-[2-[11-[4,5-dihydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[2-[11-[4,5-dihydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[2-[11-[4,5-dihydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is CC(=CCCC(C)=COC1OC(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O)CCC=C(C)COC1OC(CO)C(O)C(O)(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O.

What is the InChIKey of 2-[2-[11-[4,5-dihydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is KSNBPYLEKUNGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H84O29/c1-18(10-8-12-19(2)16-68-48-41(77-45-37(63)33(59)28(54)22(5)71-45)40(31(57)25(14-51)74-48)76-44-36(62)32(58)27(53)21(4)70-44)11-9-13-20(3)17-69-49-43(78-46-38(64)34(60)29(55)23(6)72-46)50(67,42(66)26(15-52)75-49)79-47-39(65)35(61)30(56)24(7)73-47/h10,13,16,21-49,51-67H,8-9,11-12,14-15,17H2,1-7H3.

What are the key properties of 2-[2-[11-[4,5-dihydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

2-[2-[11-[4,5-dihydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1149.19 g/mol, XLogP of -6.30, 21 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[11-[4,5-dihydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162932360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).