[5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-trideca(propanoyloxy)-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] propanoate

C84H126O49 — CID 177477701

About [5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-trideca(propanoyloxy)-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] propanoate

[5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-trideca(propanoyloxy)-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] propanoate (PubChem CID 177477701) has the molecular formula C84H126O49 and a molecular weight of 1919.88 g/mol. Its IUPAC name is [5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-trideca(propanoyloxy)-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] propanoate.

Molecular Properties

• Compound Name: [5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-trideca(propanoyloxy)-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] propanoate
• PubChem CID: 177477701
• Molecular Formula: C84H126O49
• Molecular Weight: 1919.88 g/mol
• Exact Mass: 1918.74
• IUPAC Name: [5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-trideca(propanoyloxy)-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] propanoate
• SMILES: CCC(=O)OC1C2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(OC8OC(CO)C(O2)C(OC(=O)CC)C8OC(=O)CC)C(OC(=O)CC)C7OC(=O)CC)C(OC(=O)CC)C6OC(=O)CC)C(OC(=O)CC)C5OC(=O)CC)C(OC(=O)CC)C4OC(=O)CC)C(OC(=O)CC)C3OC(=O)CC)C1OC(=O)CC
• InChI: InChI=1S/C84H126O49/c1-15-43(92)113-64-57-36(29-85)106-78(71(64)120-50(99)22-8)128-58-37(30-86)108-80(73(122-52(101)24-10)65(58)114-44(93)16-2)130-60-39(32-88)110-82(75(124-54(103)26-12)67(60)116-46(95)18-4)132-62-41(34-90)112-84(77(126-56(105)28-14)69(62)118-48(97)20-6)133-63-42(35-91)111-83(76(125-55(104)27-13)70(63)119-49(98)21-7)131-61-40(33-89)109-81(74(123-53(102)25-11)68(61)117-47(96)19-5)129-59-38(31-87)107-79(127-57)72(121-51(100)23-9)66(59)115-45(94)17-3/h36-42,57-91H,15-35H2,1-14H3
• InChIKey: GCKOOBXPSQJFTH-UHFFFAOYSA-N
• XLogP: -1.78
• TPSA: 639.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 49
• Rotatable Bonds: 35
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1919.88
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-trideca(propanoyloxy)-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] propanoate?

The IUPAC name of [5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-trideca(propanoyloxy)-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] propanoate (CID 177477701) is [5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-trideca(propanoyloxy)-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] propanoate.

What is the SMILES notation for [5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-trideca(propanoyloxy)-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] propanoate?

The canonical SMILES for [5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-trideca(propanoyloxy)-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] propanoate is CCC(=O)OC1C2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(OC8OC(CO)C(O2)C(OC(=O)CC)C8OC(=O)CC)C(OC(=O)CC)C7OC(=O)CC)C(OC(=O)CC)C6OC(=O)CC)C(OC(=O)CC)C5OC(=O)CC)C(OC(=O)CC)C4OC(=O)CC)C(OC(=O)CC)C3OC(=O)CC)C1OC(=O)CC.

What is the InChIKey of [5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-trideca(propanoyloxy)-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] propanoate?

The InChIKey is GCKOOBXPSQJFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H126O49/c1-15-43(92)113-64-57-36(29-85)106-78(71(64)120-50(99)22-8)128-58-37(30-86)108-80(73(122-52(101)24-10)65(58)114-44(93)16-2)130-60-39(32-88)110-82(75(124-54(103)26-12)67(60)116-46(95)18-4)132-62-41(34-90)112-84(77(126-56(105)28-14)69(62)118-48(97)20-6)133-63-42(35-91)111-83(76(125-55(104)27-13)70(63)119-49(98)21-7)131-61-40(33-89)109-81(74(123-53(102)25-11)68(61)117-47(96)19-5)129-59-38(31-87)107-79(127-57)72(121-51(100)23-9)66(59)115-45(94)17-3/h36-42,57-91H,15-35H2,1-14H3.

What are the key properties of [5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-trideca(propanoyloxy)-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] propanoate?

[5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-trideca(propanoyloxy)-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] propanoate has a molecular weight of 1919.88 g/mol, XLogP of -1.78, 35 rotatable bonds, 7 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for [5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-trideca(propanoyloxy)-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] propanoate is sourced from PubChem (CID 177477701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).