[4,5-diacetyloxy-6-(acetyloxymethyl)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,5R,9S,13S)-13-[5-acetyloxy-6-(acetyloxymethyl)-3,4-bis[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C84H114O45 — CID 59616038

About [4,5-diacetyloxy-6-(acetyloxymethyl)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,5R,9S,13S)-13-[5-acetyloxy-6-(acetyloxymethyl)-3,4-bis[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

[4,5-diacetyloxy-6-(acetyloxymethyl)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,5R,9S,13S)-13-[5-acetyloxy-6-(acetyloxymethyl)-3,4-bis[[3,4,5-triacetyloxy-6-(acetyloxymethyl)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 59616038) has the molecular formula C84H114O45 and a molecular weight of 1843.79 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-(acetyloxymethyl)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,5R,9S,13S)-13-[5-acetyloxy-6-(acetyloxymethyl)-3,4-bis[[3,4,5-triacetyloxy-6-(acetyloxymethyl)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: [4,5-diacetyloxy-6-(acetyloxymethyl)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,5R,9S,13S)-13-[5-acetyloxy-6-(acetyloxymethyl)-3,4-bis[[3,4,5-triacetyloxy-6-(acetyloxymethyl)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: 59616038
• Molecular Formula: C84H114O45
• Molecular Weight: 1843.79 g/mol
• Exact Mass: 1842.66
• IUPAC Name: [4,5-diacetyloxy-6-(acetyloxymethyl)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,5R,9S,13S)-13-[5-acetyloxy-6-(acetyloxymethyl)-3,4-bis[[3,4,5-triacetyloxy-6-(acetyloxymethyl)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=C1C[C@@]23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C2CC[C@]1(OC1OC(COC(C)=O)C(OC(C)=O)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C3
• InChI: InChI=1S/C84H114O45/c1-35-28-83-26-22-58-81(19,24-21-25-82(58,20)80(102)128-78-73(68(116-49(15)98)63(111-44(10)93)56(123-78)32-106-39(5)88)126-76-71(118-51(17)100)66(114-47(13)96)61(109-42(8)91)54(121-76)30-104-37(3)86)59(83)23-27-84(35,34-83)129-79-74(127-77-72(119-52(18)101)67(115-48(14)97)62(110-43(9)92)55(122-77)31-105-38(4)87)69(64(112-45(11)94)57(124-79)33-107-40(6)89)125-75-70(117-50(16)99)65(113-46(12)95)60(108-41(7)90)53(120-75)29-103-36(2)85/h53-79H,1,21-34H2,2-20H3/t53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,81-,82-,83-,84+/m1/s1
• InChIKey: WNLLJZWEGGKBQT-HOPBLFERSA-N
• XLogP: 2.41
• TPSA: 556.47 Ų
• H-Bond Acceptors: 45
• Rotatable Bonds: 32
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1843.79
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [4,5-diacetyloxy-6-(acetyloxymethyl)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,5R,9S,13S)-13-[5-acetyloxy-6-(acetyloxymethyl)-3,4-bis[[3,4,5-triacetyloxy-6-(acetyloxymethyl)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 [4,5-diacetyloxy-6-(acetyloxymethyl)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,5R,9S,13S)-13-[5-acetyloxy-6-(acetyloxymethyl)-3,4-bis[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 59616038) is [4,5-diacetyloxy-6-(acetyloxymethyl)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,5R,9S,13S)-13-[5-acetyloxy-6-(acetyloxymethyl)-3,4-bis[[3,4,5-triacetyloxy-6-(acetyloxymethyl)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 [4,5-diacetyloxy-6-(acetyloxymethyl)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,5R,9S,13S)-13-[5-acetyloxy-6-(acetyloxymethyl)-3,4-bis[[3,4,5-triacetyloxy-6-(acetyloxymethyl)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 [4,5-diacetyloxy-6-(acetyloxymethyl)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,5R,9S,13S)-13-[5-acetyloxy-6-(acetyloxymethyl)-3,4-bis[[3,4,5-triacetyloxy-6-(acetyloxymethyl)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=C1C[C@@]23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C2CC[C@]1(OC1OC(COC(C)=O)C(OC(C)=O)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C3.

What is the InChIKey of [4,5-diacetyloxy-6-(acetyloxymethyl)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,5R,9S,13S)-13-[5-acetyloxy-6-(acetyloxymethyl)-3,4-bis[[3,4,5-triacetyloxy-6-(acetyloxymethyl)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 WNLLJZWEGGKBQT-HOPBLFERSA-N. The full InChI is InChI=1S/C84H114O45/c1-35-28-83-26-22-58-81(19,24-21-25-82(58,20)80(102)128-78-73(68(116-49(15)98)63(111-44(10)93)56(123-78)32-106-39(5)88)126-76-71(118-51(17)100)66(114-47(13)96)61(109-42(8)91)54(121-76)30-104-37(3)86)59(83)23-27-84(35,34-83)129-79-74(127-77-72(119-52(18)101)67(115-48(14)97)62(110-43(9)92)55(122-77)31-105-38(4)87)69(64(112-45(11)94)57(124-79)33-107-40(6)89)125-75-70(117-50(16)99)65(113-46(12)95)60(108-41(7)90)53(120-75)29-103-36(2)85/h53-79H,1,21-34H2,2-20H3/t53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,81-,82-,83-,84+/m1/s1.

What are the key properties of [4,5-diacetyloxy-6-(acetyloxymethyl)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,5R,9S,13S)-13-[5-acetyloxy-6-(acetyloxymethyl)-3,4-bis[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

[4,5-diacetyloxy-6-(acetyloxymethyl)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,5R,9S,13S)-13-[5-acetyloxy-6-(acetyloxymethyl)-3,4-bis[[3,4,5-triacetyloxy-6-(acetyloxymethyl)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 1843.79 g/mol, XLogP of 2.41, 32 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-diacetyloxy-6-(acetyloxymethyl)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,5R,9S,13S)-13-[5-acetyloxy-6-(acetyloxymethyl)-3,4-bis[[3,4,5-triacetyloxy-6-(acetyloxymethyl)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 59616038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).