16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-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-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one

C67H108O33 — CID 74435947

About 16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-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-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one

16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-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-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one (PubChem CID 74435947) has the molecular formula C67H108O33 and a molecular weight of 1441.57 g/mol. Its IUPAC name is 16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-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-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one.

Molecular Properties

• Compound Name: 16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-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-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
• PubChem CID: 74435947
• Molecular Formula: C67H108O33
• Molecular Weight: 1441.57 g/mol
• Exact Mass: 1440.68
• IUPAC Name: 16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-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-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
• SMILES: COC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3COC(OC4CCC5(C)C6=CC(O)C78C(=O)OC(C)(CCC=C(C)C)C7(O)CCC8(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)C2O)C1O
• InChI: InChI=1S/C67H108O33/c1-26(2)12-11-16-65(8)66(85)19-18-64(7)28-13-14-35-62(4,5)37(15-17-63(35,6)29(28)20-36(72)67(64,66)61(84)100-65)95-60-54(42(77)34(25-88-60)94-56-47(82)52(40(75)32(23-70)90-56)97-57-45(80)50(86-9)38(73)30(21-68)91-57)99-55-44(79)43(78)49(27(3)89-55)96-59-48(83)53(41(76)33(24-71)93-59)98-58-46(81)51(87-10)39(74)31(22-69)92-58/h12,20,27-28,30-60,68-83,85H,11,13-19,21-25H2,1-10H3
• InChIKey: OPIHFZUFKAMOGM-UHFFFAOYSA-N
• XLogP: -5.00
• TPSA: 499.43 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.57
LogP ≤ 5	-5.00
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	33

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-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-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-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one?

The IUPAC name of 16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-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-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one (CID 74435947) is 16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-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-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one.

What is the SMILES notation for 16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-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-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one?

The canonical SMILES for 16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-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-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one is COC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3COC(OC4CCC5(C)C6=CC(O)C78C(=O)OC(C)(CCC=C(C)C)C7(O)CCC8(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)C2O)C1O.

What is the InChIKey of 16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-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-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one?

The InChIKey is OPIHFZUFKAMOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H108O33/c1-26(2)12-11-16-65(8)66(85)19-18-64(7)28-13-14-35-62(4,5)37(15-17-63(35,6)29(28)20-36(72)67(64,66)61(84)100-65)95-60-54(42(77)34(25-88-60)94-56-47(82)52(40(75)32(23-70)90-56)97-57-45(80)50(86-9)38(73)30(21-68)91-57)99-55-44(79)43(78)49(27(3)89-55)96-59-48(83)53(41(76)33(24-71)93-59)98-58-46(81)51(87-10)39(74)31(22-69)92-58/h12,20,27-28,30-60,68-83,85H,11,13-19,21-25H2,1-10H3.

What are the key properties of 16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-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-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one?

16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-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-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one has a molecular weight of 1441.57 g/mol, XLogP of -5.00, 21 rotatable bonds, 17 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-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-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one is sourced from PubChem (CID 74435947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).