3-[29,33,37-tris(3-hydroxypropyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-25-yl]propan-1-ol

C44H48O12 — CID 10533205

About 3-[29,33,37-tris(3-hydroxypropyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-25-yl]propan-1-ol

3-[29,33,37-tris(3-hydroxypropyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-25-yl]propan-1-ol (PubChem CID 10533205) has the molecular formula C44H48O12 and a molecular weight of 768.86 g/mol. Its IUPAC name is 3-[29,33,37-tris(3-hydroxypropyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-25-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[29,33,37-tris(3-hydroxypropyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-25-yl]propan-1-ol
• PubChem CID: 10533205
• Molecular Formula: C44H48O12
• Molecular Weight: 768.86 g/mol
• Exact Mass: 768.31
• IUPAC Name: 3-[29,33,37-tris(3-hydroxypropyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-25-yl]propan-1-ol
• SMILES: OCCCC1c2cc3c4cc2OCOc2cc5c(cc21)C(CCCO)c1cc2c(cc1OCO5)OCOc1cc(c(cc1C2CCCO)C3CCCO)OCO4
• InChI: InChI=1S/C44H48O12/c45-9-1-5-25-29-13-31-26(6-2-10-46)33-15-35-28(8-4-12-48)36-16-34-27(7-3-11-47)32-14-30(25)38-18-40(32)52-23-54-42(34)20-44(36)56-24-55-43(35)19-41(33)53-22-51-39(31)17-37(29)49-21-50-38/h13-20,25-28,45-48H,1-12,21-24H2
• InChIKey: TYFZNVUJNNDMFO-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 154.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.86
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[29,33,37-tris(3-hydroxypropyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-25-yl]propan-1-ol?

The IUPAC name of 3-[29,33,37-tris(3-hydroxypropyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-25-yl]propan-1-ol (CID 10533205) is 3-[29,33,37-tris(3-hydroxypropyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-25-yl]propan-1-ol.

What is the SMILES notation for 3-[29,33,37-tris(3-hydroxypropyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-25-yl]propan-1-ol?

The canonical SMILES for 3-[29,33,37-tris(3-hydroxypropyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-25-yl]propan-1-ol is OCCCC1c2cc3c4cc2OCOc2cc5c(cc21)C(CCCO)c1cc2c(cc1OCO5)OCOc1cc(c(cc1C2CCCO)C3CCCO)OCO4.

What is the InChIKey of 3-[29,33,37-tris(3-hydroxypropyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-25-yl]propan-1-ol?

The InChIKey is TYFZNVUJNNDMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48O12/c45-9-1-5-25-29-13-31-26(6-2-10-46)33-15-35-28(8-4-12-48)36-16-34-27(7-3-11-47)32-14-30(25)38-18-40(32)52-23-54-42(34)20-44(36)56-24-55-43(35)19-41(33)53-22-51-39(31)17-37(29)49-21-50-38/h13-20,25-28,45-48H,1-12,21-24H2.

What are the key properties of 3-[29,33,37-tris(3-hydroxypropyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-25-yl]propan-1-ol?

3-[29,33,37-tris(3-hydroxypropyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-25-yl]propan-1-ol has a molecular weight of 768.86 g/mol, XLogP of 6.53, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[29,33,37-tris(3-hydroxypropyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-25-yl]propan-1-ol is sourced from PubChem (CID 10533205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).