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-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-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 163114117

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-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-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-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-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 163114117) 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-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-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-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-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: 163114117
• 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-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-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)C7CCC8(C)C6CCC5C4(C)C)C(OC4OC(CO)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)11-10-16-66(7)36-14-18-65(6)27-12-13-35-63(3,4)38(15-17-64(35,5)28(27)19-37(73)67(36,65)62(85)100-66)95-61-55(43(78)34(25-88-61)94-57-48(83)53(41(76)31(22-70)89-57)97-58-46(81)51(86-8)39(74)29(20-68)90-58)99-56-45(80)44(79)50(33(24-72)93-56)96-60-49(84)54(42(77)32(23-71)92-60)98-59-47(82)52(87-9)40(75)30(21-69)91-59/h11,19,27,29-61,68-84H,10,12-18,20-25H2,1-9H3
• InChIKey: URKJFTPBSSMJJC-UHFFFAOYSA-N
• XLogP: -5.14
• TPSA: 499.43 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.57
LogP ≤ 5	-5.14
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-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-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-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-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 163114117) 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-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-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-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-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-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-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)C7CCC8(C)C6CCC5C4(C)C)C(OC4OC(CO)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-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-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 URKJFTPBSSMJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H108O33/c1-26(2)11-10-16-66(7)36-14-18-65(6)27-12-13-35-63(3,4)38(15-17-64(35,5)28(27)19-37(73)67(36,65)62(85)100-66)95-61-55(43(78)34(25-88-61)94-57-48(83)53(41(76)31(22-70)89-57)97-58-46(81)51(86-8)39(74)29(20-68)90-58)99-56-45(80)44(79)50(33(24-72)93-56)96-60-49(84)54(42(77)32(23-71)92-60)98-59-47(82)52(87-9)40(75)30(21-69)91-59/h11,19,27,29-61,68-84H,10,12-18,20-25H2,1-9H3.

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-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-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-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-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 -5.14, 22 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-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-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 163114117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).