[5-hydroxy-6-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10S,15R)-15-hydroxy-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C74H120O49 — CID 130463668

About [5-hydroxy-6-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10S,15R)-15-hydroxy-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

[5-hydroxy-6-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10S,15R)-15-hydroxy-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 130463668) has the molecular formula C74H120O49 and a molecular weight of 1793.73 g/mol. Its IUPAC name is [5-hydroxy-6-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10S,15R)-15-hydroxy-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-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-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10S,15R)-15-hydroxy-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• PubChem CID: 130463668
• Molecular Formula: C74H120O49
• Molecular Weight: 1793.73 g/mol
• Exact Mass: 1792.69
• IUPAC Name: [5-hydroxy-6-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10S,15R)-15-hydroxy-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• SMILES: C=C1[C@H](O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC4OC(COC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4OC4OC(CO)C(O)C(O)C4O)[C@@H]2CCC1(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C3
• InChI: InChI=1S/C74H120O49/c1-21-60(104)73-9-5-31-71(2,32(73)6-10-74(21,20-73)123-69-59(121-66-53(103)47(97)38(88)27(16-80)112-66)55(40(90)29(18-82)114-69)117-62-49(99)43(93)34(84)23(12-76)108-62)7-4-8-72(31,3)70(105)122-68-58(120-65-52(102)46(96)37(87)26(15-79)111-65)56(118-63-50(100)44(94)35(85)24(13-77)109-63)41(91)30(115-68)19-106-67-57(119-64-51(101)45(95)36(86)25(14-78)110-64)54(39(89)28(17-81)113-67)116-61-48(98)42(92)33(83)22(11-75)107-61/h22-69,75-104H,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?,59?,60-,61?,62?,63?,64?,65?,66?,67?,68?,69?,71+,72+,73+,74?/m0/s1
• InChIKey: BMSONCYLDCQOTB-XFSZZEAHSA-N
• XLogP: -17.02
• TPSA: 790.11 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 49
• Rotatable Bonds: 27
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1793.73
LogP ≤ 5	-17.02
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	49

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-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10S,15R)-15-hydroxy-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-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-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10S,15R)-15-hydroxy-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 130463668) is [5-hydroxy-6-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10S,15R)-15-hydroxy-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-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-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10S,15R)-15-hydroxy-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-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-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10S,15R)-15-hydroxy-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C=C1[C@H](O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC4OC(COC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4OC4OC(CO)C(O)C(O)C4O)[C@@H]2CCC1(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C3.

What is the InChIKey of [5-hydroxy-6-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10S,15R)-15-hydroxy-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

The InChIKey is BMSONCYLDCQOTB-XFSZZEAHSA-N. The full InChI is InChI=1S/C74H120O49/c1-21-60(104)73-9-5-31-71(2,32(73)6-10-74(21,20-73)123-69-59(121-66-53(103)47(97)38(88)27(16-80)112-66)55(40(90)29(18-82)114-69)117-62-49(99)43(93)34(84)23(12-76)108-62)7-4-8-72(31,3)70(105)122-68-58(120-65-52(102)46(96)37(87)26(15-79)111-65)56(118-63-50(100)44(94)35(85)24(13-77)109-63)41(91)30(115-68)19-106-67-57(119-64-51(101)45(95)36(86)25(14-78)110-64)54(39(89)28(17-81)113-67)116-61-48(98)42(92)33(83)22(11-75)107-61/h22-69,75-104H,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?,59?,60-,61?,62?,63?,64?,65?,66?,67?,68?,69?,71+,72+,73+,74?/m0/s1.

What are the key properties of [5-hydroxy-6-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10S,15R)-15-hydroxy-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

[5-hydroxy-6-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10S,15R)-15-hydroxy-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 1793.73 g/mol, XLogP of -17.02, 27 rotatable bonds, 30 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-6-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10S,15R)-15-hydroxy-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 130463668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).