16-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one

C42H66O19 — CID 74191739

About 16-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one

16-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one (PubChem CID 74191739) has the molecular formula C42H66O19 and a molecular weight of 874.97 g/mol. Its IUPAC name is 16-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one.

Molecular Properties

• Compound Name: 16-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one
• PubChem CID: 74191739
• Molecular Formula: C42H66O19
• Molecular Weight: 874.97 g/mol
• Exact Mass: 874.42
• IUPAC Name: 16-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one
• SMILES: COC1C(O)C(OC2CCC3(C)C(CCC4C3CCC35COC6(COC(=O)C6)C3CCC45O)C2)OC(C)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C42H66O19/c1-18-33(60-37-31(50)29(48)34(24(15-44)59-37)61-36-30(49)28(47)27(46)23(14-43)58-36)35(53-3)32(51)38(56-18)57-20-6-9-39(2)19(12-20)4-5-22-21(39)7-10-40-16-55-41(13-26(45)54-17-41)25(40)8-11-42(22,40)52/h18-25,27-38,43-44,46-52H,4-17H2,1-3H3
• InChIKey: ZHNZMTIAIBWJJB-UHFFFAOYSA-N
• XLogP: -2.03
• TPSA: 282.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.97
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	9
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-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one?

The IUPAC name of 16-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one (CID 74191739) is 16-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one.

What is the SMILES notation for 16-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one?

The canonical SMILES for 16-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one is COC1C(O)C(OC2CCC3(C)C(CCC4C3CCC35COC6(COC(=O)C6)C3CCC45O)C2)OC(C)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O.

What is the InChIKey of 16-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one?

The InChIKey is ZHNZMTIAIBWJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66O19/c1-18-33(60-37-31(50)29(48)34(24(15-44)59-37)61-36-30(49)28(47)27(46)23(14-43)58-36)35(53-3)32(51)38(56-18)57-20-6-9-39(2)19(12-20)4-5-22-21(39)7-10-40-16-55-41(13-26(45)54-17-41)25(40)8-11-42(22,40)52/h18-25,27-38,43-44,46-52H,4-17H2,1-3H3.

What are the key properties of 16-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one?

16-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one has a molecular weight of 874.97 g/mol, XLogP of -2.03, 9 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one is sourced from PubChem (CID 74191739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).