2-[4,5-dihydroxy-2-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C46H74O19 — CID 162956995

About 2-[4,5-dihydroxy-2-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

2-[4,5-dihydroxy-2-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162956995) has the molecular formula C46H74O19 and a molecular weight of 931.08 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-2-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[4,5-dihydroxy-2-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162956995
• Molecular Formula: C46H74O19
• Molecular Weight: 931.08 g/mol
• Exact Mass: 930.48
• IUPAC Name: 2-[4,5-dihydroxy-2-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: COC1OC2(CCC1C)OC1CC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1(O)C2C
• InChI: InChI=1S/C46H74O19/c1-19-9-14-45(65-39(19)57-6)21(3)46(56)29(64-45)16-26-24-8-7-22-15-23(10-12-43(22,4)25(24)11-13-44(26,46)5)60-42-38(63-41-37(55)33(51)30(48)20(2)59-41)35(53)32(50)28(62-42)18-58-40-36(54)34(52)31(49)27(17-47)61-40/h7,19-21,23-42,47-56H,8-18H2,1-6H3
• InChIKey: BGDHXICFTCVVBV-UHFFFAOYSA-N
• XLogP: -0.70
• TPSA: 285.37 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.08
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dihydroxy-2-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[4,5-dihydroxy-2-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 162956995) is 2-[4,5-dihydroxy-2-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[4,5-dihydroxy-2-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[4,5-dihydroxy-2-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is COC1OC2(CCC1C)OC1CC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1(O)C2C.

What is the InChIKey of 2-[4,5-dihydroxy-2-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is BGDHXICFTCVVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H74O19/c1-19-9-14-45(65-39(19)57-6)21(3)46(56)29(64-45)16-26-24-8-7-22-15-23(10-12-43(22,4)25(24)11-13-44(26,46)5)60-42-38(63-41-37(55)33(51)30(48)20(2)59-41)35(53)32(50)28(62-42)18-58-40-36(54)34(52)31(49)27(17-47)61-40/h7,19-21,23-42,47-56H,8-18H2,1-6H3.

What are the key properties of 2-[4,5-dihydroxy-2-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

2-[4,5-dihydroxy-2-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 931.08 g/mol, XLogP of -0.70, 9 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-dihydroxy-2-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162956995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).