3-[29,33,37-tris(3-hydroxypropyl)-6,12,18,39-tetrakis(sulfanylmethyl)-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

C48H56O12S4 — CID 10653457

About 3-[29,33,37-tris(3-hydroxypropyl)-6,12,18,39-tetrakis(sulfanylmethyl)-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)-6,12,18,39-tetrakis(sulfanylmethyl)-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 10653457) has the molecular formula C48H56O12S4 and a molecular weight of 953.23 g/mol. Its IUPAC name is 3-[29,33,37-tris(3-hydroxypropyl)-6,12,18,39-tetrakis(sulfanylmethyl)-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)-6,12,18,39-tetrakis(sulfanylmethyl)-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: 10653457
• Molecular Formula: C48H56O12S4
• Molecular Weight: 953.23 g/mol
• Exact Mass: 952.27
• IUPAC Name: 3-[29,33,37-tris(3-hydroxypropyl)-6,12,18,39-tetrakis(sulfanylmethyl)-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: OCCCC1c2cc3c4c(CS)c2OCOc2c1cc1c(c2CS)OCOc2c(cc5c(c2CS)OCOc2c(cc(c(c2CS)OCO4)C3CCCO)C5CCCO)C1CCCO
• InChI: InChI=1S/C48H56O12S4/c49-9-1-5-25-29-13-31-26(6-2-10-50)33-15-35-28(8-4-12-52)36-16-34-27(7-3-11-51)32-14-30(25)42-38(18-62)44(32)56-23-58-46(34)40(20-64)48(36)60-24-59-47(35)39(19-63)45(33)57-22-55-43(31)37(17-61)41(29)53-21-54-42/h13-16,25-28,49-52,61-64H,1-12,17-24H2
• InChIKey: ZNGWHEJFQKPIOO-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 154.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	953.23
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[29,33,37-tris(3-hydroxypropyl)-6,12,18,39-tetrakis(sulfanylmethyl)-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)-6,12,18,39-tetrakis(sulfanylmethyl)-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 10653457) is 3-[29,33,37-tris(3-hydroxypropyl)-6,12,18,39-tetrakis(sulfanylmethyl)-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)-6,12,18,39-tetrakis(sulfanylmethyl)-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)-6,12,18,39-tetrakis(sulfanylmethyl)-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 OCCCC1c2cc3c4c(CS)c2OCOc2c1cc1c(c2CS)OCOc2c(cc5c(c2CS)OCOc2c(cc(c(c2CS)OCO4)C3CCCO)C5CCCO)C1CCCO.

What is the InChIKey of 3-[29,33,37-tris(3-hydroxypropyl)-6,12,18,39-tetrakis(sulfanylmethyl)-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 ZNGWHEJFQKPIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56O12S4/c49-9-1-5-25-29-13-31-26(6-2-10-50)33-15-35-28(8-4-12-52)36-16-34-27(7-3-11-51)32-14-30(25)42-38(18-62)44(32)56-23-58-46(34)40(20-64)48(36)60-24-59-47(35)39(19-63)45(33)57-22-55-43(31)37(17-61)41(29)53-21-54-42/h13-16,25-28,49-52,61-64H,1-12,17-24H2.

What are the key properties of 3-[29,33,37-tris(3-hydroxypropyl)-6,12,18,39-tetrakis(sulfanylmethyl)-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)-6,12,18,39-tetrakis(sulfanylmethyl)-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 953.23 g/mol, XLogP of 8.25, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[29,33,37-tris(3-hydroxypropyl)-6,12,18,39-tetrakis(sulfanylmethyl)-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 10653457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).