2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[2,10,13-trihydroxy-1,11a,13a-trimethyl-2-[3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C48H82O19 — CID 163096887

About 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[2,10,13-trihydroxy-1,11a,13a-trimethyl-2-[3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[2,10,13-trihydroxy-1,11a,13a-trimethyl-2-[3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163096887) has the molecular formula C48H82O19 and a molecular weight of 963.16 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[2,10,13-trihydroxy-1,11a,13a-trimethyl-2-[3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[2,10,13-trihydroxy-1,11a,13a-trimethyl-2-[3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163096887
• Molecular Formula: C48H82O19
• Molecular Weight: 963.16 g/mol
• Exact Mass: 962.55
• IUPAC Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[2,10,13-trihydroxy-1,11a,13a-trimethyl-2-[3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(CCC1(O)CC2CCC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CC(O)C3(C)C2C1C)COC1CC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C48H82O19/c1-20(19-63-30-11-23(16-49)35(54)39(58)36(30)55)9-10-48(62)14-22-5-8-26-25-7-6-24-12-29(28(52)15-46(24,3)27(25)13-33(53)47(26,4)34(22)21(48)2)64-45-43(41(60)38(57)32(18-51)66-45)67-44-42(61)40(59)37(56)31(17-50)65-44/h20-45,49-62H,5-19H2,1-4H3
• InChIKey: CMPXZNGTOPHIJO-UHFFFAOYSA-N
• XLogP: -2.12
• TPSA: 329.37 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.16
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	14
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 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[2,10,13-trihydroxy-1,11a,13a-trimethyl-2-[3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[2,10,13-trihydroxy-1,11a,13a-trimethyl-2-[3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163096887) is 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[2,10,13-trihydroxy-1,11a,13a-trimethyl-2-[3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[2,10,13-trihydroxy-1,11a,13a-trimethyl-2-[3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[2,10,13-trihydroxy-1,11a,13a-trimethyl-2-[3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(CCC1(O)CC2CCC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CC(O)C3(C)C2C1C)COC1CC(CO)C(O)C(O)C1O.

What is the InChIKey of 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[2,10,13-trihydroxy-1,11a,13a-trimethyl-2-[3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is CMPXZNGTOPHIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H82O19/c1-20(19-63-30-11-23(16-49)35(54)39(58)36(30)55)9-10-48(62)14-22-5-8-26-25-7-6-24-12-29(28(52)15-46(24,3)27(25)13-33(53)47(26,4)34(22)21(48)2)64-45-43(41(60)38(57)32(18-51)66-45)67-44-42(61)40(59)37(56)31(17-50)65-44/h20-45,49-62H,5-19H2,1-4H3.

What are the key properties of 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[2,10,13-trihydroxy-1,11a,13a-trimethyl-2-[3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[2,10,13-trihydroxy-1,11a,13a-trimethyl-2-[3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 963.16 g/mol, XLogP of -2.12, 13 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[2,10,13-trihydroxy-1,11a,13a-trimethyl-2-[3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163096887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).