[16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-6-(4-oxopentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate

C54H84O23 — CID 163108940

About [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-6-(4-oxopentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate

[16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-6-(4-oxopentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate (PubChem CID 163108940) has the molecular formula C54H84O23 and a molecular weight of 1101.24 g/mol. Its IUPAC name is [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-6-(4-oxopentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate.

Molecular Properties

• Compound Name: [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-6-(4-oxopentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
• PubChem CID: 163108940
• Molecular Formula: C54H84O23
• Molecular Weight: 1101.24 g/mol
• Exact Mass: 1100.54
• IUPAC Name: [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-6-(4-oxopentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
• SMILES: COC1C(O)COC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(OC5CCC6(C)C7CCC89C(=O)OC(C)(CCCC(C)=O)C8C(OC(C)=O)CC9(C)C7=CCC6C5(C)C)OCC(O)C4O)C(O)C3O)C2O)C1O
• InChI: InChI=1S/C54H84O23/c1-23(56)11-10-16-53(8)44-30(71-25(3)57)19-52(7)27-12-13-32-50(4,5)33(15-17-51(32,6)26(27)14-18-54(44,52)49(66)77-53)73-48-43(34(60)28(58)21-69-48)76-46-37(63)36(62)40(24(2)70-46)74-47-39(65)42(35(61)31(20-55)72-47)75-45-38(64)41(67-9)29(59)22-68-45/h12,24,26,28-48,55,58-65H,10-11,13-22H2,1-9H3
• InChIKey: GHAGVVMLWISFBX-UHFFFAOYSA-N
• XLogP: -0.19
• TPSA: 334.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.24
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	9
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 [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-6-(4-oxopentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate?

The IUPAC name of [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-6-(4-oxopentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate (CID 163108940) is [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-6-(4-oxopentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate.

What is the SMILES notation for [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-6-(4-oxopentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate?

The canonical SMILES for [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-6-(4-oxopentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate is COC1C(O)COC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(OC5CCC6(C)C7CCC89C(=O)OC(C)(CCCC(C)=O)C8C(OC(C)=O)CC9(C)C7=CCC6C5(C)C)OCC(O)C4O)C(O)C3O)C2O)C1O.

What is the InChIKey of [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-6-(4-oxopentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate?

The InChIKey is GHAGVVMLWISFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84O23/c1-23(56)11-10-16-53(8)44-30(71-25(3)57)19-52(7)27-12-13-32-50(4,5)33(15-17-51(32,6)26(27)14-18-54(44,52)49(66)77-53)73-48-43(34(60)28(58)21-69-48)76-46-37(63)36(62)40(24(2)70-46)74-47-39(65)42(35(61)31(20-55)72-47)75-45-38(64)41(67-9)29(59)22-68-45/h12,24,26,28-48,55,58-65H,10-11,13-22H2,1-9H3.

What are the key properties of [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-6-(4-oxopentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate?

[16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-6-(4-oxopentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate has a molecular weight of 1101.24 g/mol, XLogP of -0.19, 15 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-6-(4-oxopentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate is sourced from PubChem (CID 163108940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).