2-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

C58H98O28 — CID 163042067

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

2-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (PubChem CID 163042067) has the molecular formula C58H98O28 and a molecular weight of 1243.39 g/mol. Its IUPAC name is 2-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 163042067
• Molecular Formula: C58H98O28
• Molecular Weight: 1243.39 g/mol
• Exact Mass: 1242.62
• IUPAC Name: 2-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES: COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(COC8OC(C)C(O)C(O)C8O)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C
• InChI: InChI=1S/C58H98O28/c1-22(20-76-52-45(71)40(66)37(63)31(17-59)80-52)9-14-58(75-6)23(2)35-30(86-58)16-29-27-8-7-25-15-26(10-12-56(25,4)28(27)11-13-57(29,35)5)79-53-47(73)42(68)49(33(19-61)82-53)84-55-48(74)43(69)50(85-54-46(72)41(67)38(64)32(18-60)81-54)34(83-55)21-77-51-44(70)39(65)36(62)24(3)78-51/h22-55,59-74H,7-21H2,1-6H3
• InChIKey: LROCTCHEYCKMKI-UHFFFAOYSA-N
• XLogP: -4.45
• TPSA: 434.44 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.39
LogP ≤ 5	-4.45
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (CID 163042067) is 2-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for 2-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(COC8OC(C)C(O)C(O)C8O)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C.

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

The InChIKey is LROCTCHEYCKMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H98O28/c1-22(20-76-52-45(71)40(66)37(63)31(17-59)80-52)9-14-58(75-6)23(2)35-30(86-58)16-29-27-8-7-25-15-26(10-12-56(25,4)28(27)11-13-57(29,35)5)79-53-47(73)42(68)49(33(19-61)82-53)84-55-48(74)43(69)50(85-54-46(72)41(67)38(64)32(18-60)81-54)34(83-55)21-77-51-44(70)39(65)36(62)24(3)78-51/h22-55,59-74H,7-21H2,1-6H3.

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

2-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 1243.39 g/mol, XLogP of -4.45, 19 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163042067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).