2-[5-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C50H80O23 — CID 73120581

About 2-[5-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

2-[5-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 73120581) has the molecular formula C50H80O23 and a molecular weight of 1049.17 g/mol. Its IUPAC name is 2-[5-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[5-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 73120581
• Molecular Formula: C50H80O23
• Molecular Weight: 1049.17 g/mol
• Exact Mass: 1048.51
• IUPAC Name: 2-[5-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1CC(C2(O)OC3CC4C5CC=C6CC(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC4(C)C3C2C)OC1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C50H80O23/c1-18-12-30(69-43(18)72-46-40(62)37(59)34(56)28(15-51)67-46)50(63)19(2)31-27(73-50)14-25-23-7-6-21-13-22(8-10-48(21,4)24(23)9-11-49(25,31)5)66-47-42(71-45-39(61)36(58)32(54)20(3)65-45)41(35(57)29(16-52)68-47)70-44-38(60)33(55)26(53)17-64-44/h6,18-20,22-47,51-63H,7-17H2,1-5H3
• InChIKey: RKECRWWERANOKJ-UHFFFAOYSA-N
• XLogP: -3.03
• TPSA: 355.29 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.17
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[5-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 73120581) is 2-[5-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[5-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[5-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC1CC(C2(O)OC3CC4C5CC=C6CC(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC4(C)C3C2C)OC1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 2-[5-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is RKECRWWERANOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H80O23/c1-18-12-30(69-43(18)72-46-40(62)37(59)34(56)28(15-51)67-46)50(63)19(2)31-27(73-50)14-25-23-7-6-21-13-22(8-10-48(21,4)24(23)9-11-49(25,31)5)66-47-42(71-45-39(61)36(58)32(54)20(3)65-45)41(35(57)29(16-52)68-47)70-44-38(60)33(55)26(53)17-64-44/h6,18-20,22-47,51-63H,7-17H2,1-5H3.

What are the key properties of 2-[5-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

2-[5-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1049.17 g/mol, XLogP of -3.03, 11 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 73120581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).