16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[1-hydroxy-3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one

C46H76O19 — CID 162836365

About 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[1-hydroxy-3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one

16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[1-hydroxy-3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one (PubChem CID 162836365) has the molecular formula C46H76O19 and a molecular weight of 933.09 g/mol. Its IUPAC name is 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[1-hydroxy-3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one.

Molecular Properties

• Compound Name: 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[1-hydroxy-3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
• PubChem CID: 162836365
• Molecular Formula: C46H76O19
• Molecular Weight: 933.09 g/mol
• Exact Mass: 932.50
• IUPAC Name: 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[1-hydroxy-3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
• SMILES: CC(COC1CC(CO)C(O)C(O)C1O)CC(O)C1OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CC(=O)C3(C)C2C1C
• InChI: InChI=1S/C46H76O19/c1-18(17-60-28-10-20(14-47)33(52)37(56)34(28)53)9-26(50)41-19(2)32-27(62-41)12-25-23-6-5-21-11-22(7-8-45(21,3)24(23)13-31(51)46(25,32)4)61-44-42(39(58)36(55)30(16-49)64-44)65-43-40(59)38(57)35(54)29(15-48)63-43/h18-30,32-44,47-50,52-59H,5-17H2,1-4H3
• InChIKey: RKXNPLPTICJSMG-UHFFFAOYSA-N
• XLogP: -2.29
• TPSA: 315.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.09
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[1-hydroxy-3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one?

The IUPAC name of 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[1-hydroxy-3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one (CID 162836365) is 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[1-hydroxy-3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one.

What is the SMILES notation for 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[1-hydroxy-3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one?

The canonical SMILES for 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[1-hydroxy-3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one is CC(COC1CC(CO)C(O)C(O)C1O)CC(O)C1OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CC(=O)C3(C)C2C1C.

What is the InChIKey of 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[1-hydroxy-3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one?

The InChIKey is RKXNPLPTICJSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H76O19/c1-18(17-60-28-10-20(14-47)33(52)37(56)34(28)53)9-26(50)41-19(2)32-27(62-41)12-25-23-6-5-21-11-22(7-8-45(21,3)24(23)13-31(51)46(25,32)4)61-44-42(39(58)36(55)30(16-49)64-44)65-43-40(59)38(57)35(54)29(15-48)63-43/h18-30,32-44,47-50,52-59H,5-17H2,1-4H3.

What are the key properties of 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[1-hydroxy-3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one?

16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[1-hydroxy-3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one has a molecular weight of 933.09 g/mol, XLogP of -2.29, 13 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[1-hydroxy-3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one is sourced from PubChem (CID 162836365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).