[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,5R,9S,10R)-13-[5-hydroxy-6-(hydroxymethyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C63H102O37 — CID 159124906

About [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,5R,9S,10R)-13-[5-hydroxy-6-(hydroxymethyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,5R,9S,10R)-13-[5-hydroxy-6-(hydroxymethyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 159124906) has the molecular formula C63H102O37 and a molecular weight of 1451.47 g/mol. Its IUPAC name is [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,5R,9S,10R)-13-[5-hydroxy-6-(hydroxymethyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,5R,9S,10R)-13-[5-hydroxy-6-(hydroxymethyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• PubChem CID: 159124906
• Molecular Formula: C63H102O37
• Molecular Weight: 1451.47 g/mol
• Exact Mass: 1450.61
• IUPAC Name: [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,5R,9S,10R)-13-[5-hydroxy-6-(hydroxymethyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• SMILES: C=C1C[C@@]23CCC4[C@](C)(C(=O)OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)CCC[C@@]4(C)[C@@H]2CCC1(OC1OC(CO)C(O)C(OC2OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C2O)C1OC1CC(CO)C(O)C(O)C1O)C3
• InChI: InChI=1S/C63H102O37/c1-21-12-62-9-5-30-60(2,7-4-8-61(30,3)59(87)99-57-51(98-55-47(85)43(81)36(74)26(16-67)92-55)49(38(76)27(17-68)93-57)96-54-46(84)42(80)35(73)25(15-66)91-54)31(62)6-10-63(21,20-62)100-58-52(89-23-11-22(13-64)32(70)40(78)33(23)71)50(39(77)28(18-69)94-58)97-56-48(86)44(82)37(75)29(95-56)19-88-53-45(83)41(79)34(72)24(14-65)90-53/h22-58,64-86H,1,4-20H2,2-3H3/t22?,23?,24?,25?,26?,27?,28?,29?,30?,31-,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,60+,61+,62+,63?/m0/s1
• InChIKey: KDPLFPZLLBOZJV-NMADKCFRSA-N
• XLogP: -10.98
• TPSA: 602.35 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 37
• Rotatable Bonds: 21
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.47
LogP ≤ 5	-10.98
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'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)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,5R,9S,10R)-13-[5-hydroxy-6-(hydroxymethyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,5R,9S,10R)-13-[5-hydroxy-6-(hydroxymethyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 159124906) is [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,5R,9S,10R)-13-[5-hydroxy-6-(hydroxymethyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,5R,9S,10R)-13-[5-hydroxy-6-(hydroxymethyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,5R,9S,10R)-13-[5-hydroxy-6-(hydroxymethyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C=C1C[C@@]23CCC4[C@](C)(C(=O)OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)CCC[C@@]4(C)[C@@H]2CCC1(OC1OC(CO)C(O)C(OC2OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C2O)C1OC1CC(CO)C(O)C(O)C1O)C3.

What is the InChIKey of [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,5R,9S,10R)-13-[5-hydroxy-6-(hydroxymethyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 KDPLFPZLLBOZJV-NMADKCFRSA-N. The full InChI is InChI=1S/C63H102O37/c1-21-12-62-9-5-30-60(2,7-4-8-61(30,3)59(87)99-57-51(98-55-47(85)43(81)36(74)26(16-67)92-55)49(38(76)27(17-68)93-57)96-54-46(84)42(80)35(73)25(15-66)91-54)31(62)6-10-63(21,20-62)100-58-52(89-23-11-22(13-64)32(70)40(78)33(23)71)50(39(77)28(18-69)94-58)97-56-48(86)44(82)37(75)29(95-56)19-88-53-45(83)41(79)34(72)24(14-65)90-53/h22-58,64-86H,1,4-20H2,2-3H3/t22?,23?,24?,25?,26?,27?,28?,29?,30?,31-,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,60+,61+,62+,63?/m0/s1.

What are the key properties of [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,5R,9S,10R)-13-[5-hydroxy-6-(hydroxymethyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,5R,9S,10R)-13-[5-hydroxy-6-(hydroxymethyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 1451.47 g/mol, XLogP of -10.98, 21 rotatable bonds, 23 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,5R,9S,10R)-13-[5-hydroxy-6-(hydroxymethyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 159124906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).