16-[5-[5-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-2,6,17,17-tetramethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one

C67H110O32 — CID 163129973

About 16-[5-[5-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-2,6,17,17-tetramethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one

16-[5-[5-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-2,6,17,17-tetramethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one (PubChem CID 163129973) has the molecular formula C67H110O32 and a molecular weight of 1427.58 g/mol. Its IUPAC name is 16-[5-[5-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-2,6,17,17-tetramethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one.

Molecular Properties

• Compound Name: 16-[5-[5-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-2,6,17,17-tetramethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
• PubChem CID: 163129973
• Molecular Formula: C67H110O32
• Molecular Weight: 1427.58 g/mol
• Exact Mass: 1426.70
• IUPAC Name: 16-[5-[5-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-2,6,17,17-tetramethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
• SMILES: COC1C(O)C(CO)OC(COC2C(CO)OC(OC3COC(OC4CCC5C6=CC(O)C78C(=O)OC(C)(CCCC(C)C)C7CCC8(C)C6CCC5C4(C)C)C(OC4OC(C)C(OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(OC)C6O)C5O)C(O)C4O)C3O)C(O)C2O)C1O
• InChI: InChI=1S/C67H110O32/c1-26(2)11-10-17-66(7)38-16-18-65(6)31-14-13-30-28(29(31)19-39(72)67(38,65)63(84)99-66)12-15-40(64(30,4)5)95-62-57(45(77)37(25-88-62)94-59-49(81)47(79)53(35(23-71)93-59)87-24-36-44(76)54(85-8)41(73)32(20-68)90-36)98-58-48(80)46(78)52(27(3)89-58)96-61-51(83)56(43(75)34(22-70)92-61)97-60-50(82)55(86-9)42(74)33(21-69)91-60/h19,26-28,30-62,68-83H,10-18,20-25H2,1-9H3
• InChIKey: FTOMSCDGEUZQRL-UHFFFAOYSA-N
• XLogP: -4.38
• TPSA: 479.20 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1427.58
LogP ≤ 5	-4.38
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[5-[5-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-2,6,17,17-tetramethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one?

The IUPAC name of 16-[5-[5-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-2,6,17,17-tetramethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one (CID 163129973) is 16-[5-[5-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-2,6,17,17-tetramethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one.

What is the SMILES notation for 16-[5-[5-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-2,6,17,17-tetramethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one?

The canonical SMILES for 16-[5-[5-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-2,6,17,17-tetramethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one is COC1C(O)C(CO)OC(COC2C(CO)OC(OC3COC(OC4CCC5C6=CC(O)C78C(=O)OC(C)(CCCC(C)C)C7CCC8(C)C6CCC5C4(C)C)C(OC4OC(C)C(OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(OC)C6O)C5O)C(O)C4O)C3O)C(O)C2O)C1O.

What is the InChIKey of 16-[5-[5-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-2,6,17,17-tetramethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one?

The InChIKey is FTOMSCDGEUZQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H110O32/c1-26(2)11-10-17-66(7)38-16-18-65(6)31-14-13-30-28(29(31)19-39(72)67(38,65)63(84)99-66)12-15-40(64(30,4)5)95-62-57(45(77)37(25-88-62)94-59-49(81)47(79)53(35(23-71)93-59)87-24-36-44(76)54(85-8)41(73)32(20-68)90-36)98-58-48(80)46(78)52(27(3)89-58)96-61-51(83)56(43(75)34(22-70)92-61)97-60-50(82)55(86-9)42(74)33(21-69)91-60/h19,26-28,30-62,68-83H,10-18,20-25H2,1-9H3.

What are the key properties of 16-[5-[5-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-2,6,17,17-tetramethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one?

16-[5-[5-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-2,6,17,17-tetramethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one has a molecular weight of 1427.58 g/mol, XLogP of -4.38, 23 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[5-[5-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-2,6,17,17-tetramethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one is sourced from PubChem (CID 163129973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).