[37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis(acetylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate

C84H112O49S7 — CID 177490238

About [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis(acetylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate

[37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis(acetylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate (PubChem CID 177490238) has the molecular formula C84H112O49S7 and a molecular weight of 2130.24 g/mol. Its IUPAC name is [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis(acetylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate.

Molecular Properties

• Compound Name: [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis(acetylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate
• PubChem CID: 177490238
• Molecular Formula: C84H112O49S7
• Molecular Weight: 2130.24 g/mol
• Exact Mass: 2128.43
• IUPAC Name: [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis(acetylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate
• SMILES: CC(=O)OC1C2OC(CSC(C)=O)C(OC3OC(CSC(C)=O)C(OC4OC(CSC(C)=O)C(OC5OC(CSC(C)=O)C(OC6OC(CSC(C)=O)C(OC7OC(CSC(C)=O)C(OC8OC(CSC(C)=O)C(O2)C(OC(C)=O)C8OC(C)=O)C(OC(C)=O)C7OC(C)=O)C(OC(C)=O)C6OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C84H112O49S7/c1-29(85)106-64-57-50(22-134-43(15)99)120-78(71(64)113-36(8)92)128-58-51(23-135-44(16)100)122-80(73(115-38(10)94)65(58)107-30(2)86)130-60-53(25-137-46(18)102)124-82(75(117-40(12)96)67(60)109-32(4)88)132-62-55(27-139-48(20)104)126-84(77(119-42(14)98)69(62)111-34(6)90)133-63-56(28-140-49(21)105)125-83(76(118-41(13)97)70(63)112-35(7)91)131-61-54(26-138-47(19)103)123-81(74(116-39(11)95)68(61)110-33(5)89)129-59-52(24-136-45(17)101)121-79(127-57)72(114-37(9)93)66(59)108-31(3)87/h50-84H,22-28H2,1-21H3
• InChIKey: BCIZQVFXXFOTMA-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 616.91 Ų
• H-Bond Acceptors: 56
• Rotatable Bonds: 28
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2130.24
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis(acetylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate?

The IUPAC name of [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis(acetylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate (CID 177490238) is [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis(acetylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate.

What is the SMILES notation for [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis(acetylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate?

The canonical SMILES for [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis(acetylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate is CC(=O)OC1C2OC(CSC(C)=O)C(OC3OC(CSC(C)=O)C(OC4OC(CSC(C)=O)C(OC5OC(CSC(C)=O)C(OC6OC(CSC(C)=O)C(OC7OC(CSC(C)=O)C(OC8OC(CSC(C)=O)C(O2)C(OC(C)=O)C8OC(C)=O)C(OC(C)=O)C7OC(C)=O)C(OC(C)=O)C6OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C1OC(C)=O.

What is the InChIKey of [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis(acetylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate?

The InChIKey is BCIZQVFXXFOTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H112O49S7/c1-29(85)106-64-57-50(22-134-43(15)99)120-78(71(64)113-36(8)92)128-58-51(23-135-44(16)100)122-80(73(115-38(10)94)65(58)107-30(2)86)130-60-53(25-137-46(18)102)124-82(75(117-40(12)96)67(60)109-32(4)88)132-62-55(27-139-48(20)104)126-84(77(119-42(14)98)69(62)111-34(6)90)133-63-56(28-140-49(21)105)125-83(76(118-41(13)97)70(63)112-35(7)91)131-61-54(26-138-47(19)103)123-81(74(116-39(11)95)68(61)110-33(5)89)129-59-52(24-136-45(17)101)121-79(127-57)72(114-37(9)93)66(59)108-31(3)87/h50-84H,22-28H2,1-21H3.

What are the key properties of [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis(acetylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate?

[37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis(acetylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate has a molecular weight of 2130.24 g/mol, XLogP of 1.77, 28 rotatable bonds, 0 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis(acetylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate is sourced from PubChem (CID 177490238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).