25,29,33,37-tetra(undecyl)-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetrathiol

About 25,29,33,37-tetra(undecyl)-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetrathiol

25,29,33,37-tetra(undecyl)-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetrathiol (PubChem CID 102183352) has the molecular formula C76H112O8S4 and a molecular weight of 1281.99 g/mol. Its IUPAC name is 25,29,33,37-tetra(undecyl)-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetrathiol.

Molecular Properties

Compound Name	25,29,33,37-tetra(undecyl)-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetrathiol
PubChem CID	102183352
Molecular Formula	C76H112O8S4
Molecular Weight	1281.99 g/mol
Exact Mass	1280.72
IUPAC Name	25,29,33,37-tetra(undecyl)-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetrathiol
SMILES	CCCCCCCCCCCC1c2cc3c4c(S)c2OCOc2c1cc1c(c2S)OCOc2c(cc5c(c2S)OCOc2c(cc(c(c2S)OCO4)C3CCCCCCCCCCC)C5CCCCCCCCCCC)C1CCCCCCCCCCC
InChI	InChI=1S/C76H112O8S4/c1-5-9-13-17-21-25-29-33-37-41-53-57-45-59-54(42-38-34-30-26-22-18-14-10-6-2)61-47-63-56(44-40-36-32-28-24-20-16-12-8-4)64-48-62-55(43-39-35-31-27-23-19-15-11-7-3)60-46-58(53)66-74(86)68(60)80-51-82-70(62)76(88)72(64)84-52-83-71(63)75(87)69(61)81-50-79-67(59)73(85)65(57)77-49-78-66/h45-48,53-56,85-88H,5-44,49-52H2,1-4H3
InChIKey	KACAUDIVMMBBSO-UHFFFAOYSA-N
XLogP	24.28
TPSA	73.84 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	40
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.99
LogP ≤ 5	24.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 25,29,33,37-tetra(undecyl)-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetrathiol?

The IUPAC name of 25,29,33,37-tetra(undecyl)-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetrathiol (CID 102183352) is 25,29,33,37-tetra(undecyl)-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetrathiol.

What is the SMILES notation for 25,29,33,37-tetra(undecyl)-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetrathiol?

The canonical SMILES for 25,29,33,37-tetra(undecyl)-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetrathiol is CCCCCCCCCCCC1c2cc3c4c(S)c2OCOc2c1cc1c(c2S)OCOc2c(cc5c(c2S)OCOc2c(cc(c(c2S)OCO4)C3CCCCCCCCCCC)C5CCCCCCCCCCC)C1CCCCCCCCCCC.

What is the InChIKey of 25,29,33,37-tetra(undecyl)-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetrathiol?

The InChIKey is KACAUDIVMMBBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H112O8S4/c1-5-9-13-17-21-25-29-33-37-41-53-57-45-59-54(42-38-34-30-26-22-18-14-10-6-2)61-47-63-56(44-40-36-32-28-24-20-16-12-8-4)64-48-62-55(43-39-35-31-27-23-19-15-11-7-3)60-46-58(53)66-74(86)68(60)80-51-82-70(62)76(88)72(64)84-52-83-71(63)75(87)69(61)81-50-79-67(59)73(85)65(57)77-49-78-66/h45-48,53-56,85-88H,5-44,49-52H2,1-4H3.

What are the key properties of 25,29,33,37-tetra(undecyl)-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetrathiol?

25,29,33,37-tetra(undecyl)-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetrathiol has a molecular weight of 1281.99 g/mol, XLogP of 24.28, 40 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 25,29,33,37-tetra(undecyl)-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetrathiol is sourced from PubChem (CID 102183352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).