[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[1,2,4-trihydroxy-5-iodo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]oxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-4-[2-hydroxy-1-(1,3,4-trihydroxybutan-2-yloxy)ethoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C62H103IO37 — CID 118884202

About [5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[1,2,4-trihydroxy-5-iodo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]oxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-4-[2-hydroxy-1-(1,3,4-trihydroxybutan-2-yloxy)ethoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[1,2,4-trihydroxy-5-iodo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]oxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-4-[2-hydroxy-1-(1,3,4-trihydroxybutan-2-yloxy)ethoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 118884202) has the molecular formula C62H103IO37 and a molecular weight of 1567.37 g/mol. Its IUPAC name is [5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[1,2,4-trihydroxy-5-iodo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]oxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-4-[2-hydroxy-1-(1,3,4-trihydroxybutan-2-yloxy)ethoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

• Compound Name: [5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[1,2,4-trihydroxy-5-iodo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]oxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-4-[2-hydroxy-1-(1,3,4-trihydroxybutan-2-yloxy)ethoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• PubChem CID: 118884202
• Molecular Formula: C62H103IO37
• Molecular Weight: 1567.37 g/mol
• Exact Mass: 1566.52
• IUPAC Name: [5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[1,2,4-trihydroxy-5-iodo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]oxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-4-[2-hydroxy-1-(1,3,4-trihydroxybutan-2-yloxy)ethoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• SMILES: C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC(O)C(O)C(OC5OC(CO)C(O)C(O)C5O)C(O)C(C)I)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(OC(CO)OC(CO)C(O)CO)C1OC1OC(CO)C(O)C(O)C1O)C3
• InChI: InChI=1S/C62H103IO37/c1-22-12-61-10-6-31-59(3,32(61)7-11-62(22,21-61)100-57-51(98-55-45(84)42(81)37(76)28(17-68)91-55)48(38(77)30(19-70)93-57)94-33(20-71)88-25(14-65)24(72)13-64)8-5-9-60(31,4)58(87)99-56-50(49(39(78)29(18-69)92-56)97-54-44(83)41(80)36(75)27(16-67)90-54)95-52(86)46(85)47(34(73)23(2)63)96-53-43(82)40(79)35(74)26(15-66)89-53/h23-57,64-86H,1,5-21H2,2-4H3
• InChIKey: KKEGBYZDMDWOMC-UHFFFAOYSA-N
• XLogP: -9.97
• TPSA: 602.35 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 37
• Rotatable Bonds: 29
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1567.37
LogP ≤ 5	-9.97
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[1,2,4-trihydroxy-5-iodo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]oxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-4-[2-hydroxy-1-(1,3,4-trihydroxybutan-2-yloxy)ethoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

The IUPAC name of [5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[1,2,4-trihydroxy-5-iodo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]oxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-4-[2-hydroxy-1-(1,3,4-trihydroxybutan-2-yloxy)ethoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 118884202) is [5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[1,2,4-trihydroxy-5-iodo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]oxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-4-[2-hydroxy-1-(1,3,4-trihydroxybutan-2-yloxy)ethoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

What is the SMILES notation for [5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[1,2,4-trihydroxy-5-iodo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]oxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-4-[2-hydroxy-1-(1,3,4-trihydroxybutan-2-yloxy)ethoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

The canonical SMILES for [5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[1,2,4-trihydroxy-5-iodo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]oxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-4-[2-hydroxy-1-(1,3,4-trihydroxybutan-2-yloxy)ethoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC(O)C(O)C(OC5OC(CO)C(O)C(O)C5O)C(O)C(C)I)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(OC(CO)OC(CO)C(O)CO)C1OC1OC(CO)C(O)C(O)C1O)C3.

What is the InChIKey of [5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[1,2,4-trihydroxy-5-iodo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]oxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-4-[2-hydroxy-1-(1,3,4-trihydroxybutan-2-yloxy)ethoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

The InChIKey is KKEGBYZDMDWOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H103IO37/c1-22-12-61-10-6-31-59(3,32(61)7-11-62(22,21-61)100-57-51(98-55-45(84)42(81)37(76)28(17-68)91-55)48(38(77)30(19-70)93-57)94-33(20-71)88-25(14-65)24(72)13-64)8-5-9-60(31,4)58(87)99-56-50(49(39(78)29(18-69)92-56)97-54-44(83)41(80)36(75)27(16-67)90-54)95-52(86)46(85)47(34(73)23(2)63)96-53-43(82)40(79)35(74)26(15-66)89-53/h23-57,64-86H,1,5-21H2,2-4H3.

What are the key properties of [5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[1,2,4-trihydroxy-5-iodo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]oxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-4-[2-hydroxy-1-(1,3,4-trihydroxybutan-2-yloxy)ethoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[1,2,4-trihydroxy-5-iodo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]oxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-4-[2-hydroxy-1-(1,3,4-trihydroxybutan-2-yloxy)ethoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 1567.37 g/mol, XLogP of -9.97, 29 rotatable bonds, 23 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[1,2,4-trihydroxy-5-iodo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]oxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-4-[2-hydroxy-1-(1,3,4-trihydroxybutan-2-yloxy)ethoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 118884202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).