25,26,27,28-tetrapropoxy-2λ4,8λ4,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene 2,8-dioxide

C36H40O6S4 — CID 132504378

IUPAC25,26,27,28-tetrapropoxy-2λ4,8λ4,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene 2,8-dioxide
SMILESCCCOc1c2cccc1Sc1cccc(c1OCCC)S(=O)c1cccc(c1OCCC)S(=O)c1cccc(c1OCCC)S2
InChIInChI=1S/C36H40O6S4/c1-5-21-39-33-25-13-9-14-26(33)44-28-16-11-18-30(35(28)41-23-7-3)46(38)32-20-12-19-31(36(32)42-24-8-4)45(37)29-17-10-15-27(43-25)34(29)40-22-6-2/h9-20H,5-8,21-24H2,1-4H3
InChIKeyFGSLYDWYLKZTPX-UHFFFAOYSA-N
MW696.98 g/mol
LogP9.79
Rot. Bonds12

About 25,26,27,28-tetrapropoxy-2λ4,8λ4,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene 2,8-dioxide

25,26,27,28-tetrapropoxy-2λ4,8λ4,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene 2,8-dioxide (PubChem CID 132504378) has the molecular formula C36H40O6S4 and a molecular weight of 696.98 g/mol. Its IUPAC name is 25,26,27,28-tetrapropoxy-2λ4,8λ4,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene 2,8-dioxide.

Molecular Properties

Compound Name25,26,27,28-tetrapropoxy-2λ4,8λ4,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene 2,8-dioxide
PubChem CID132504378
Molecular FormulaC36H40O6S4
Molecular Weight696.98 g/mol
Exact Mass696.17
IUPAC Name25,26,27,28-tetrapropoxy-2λ4,8λ4,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene 2,8-dioxide
SMILESCCCOc1c2cccc1Sc1cccc(c1OCCC)S(=O)c1cccc(c1OCCC)S(=O)c1cccc(c1OCCC)S2
InChIInChI=1S/C36H40O6S4/c1-5-21-39-33-25-13-9-14-26(33)44-28-16-11-18-30(35(28)41-23-7-3)46(38)32-20-12-19-31(36(32)42-24-8-4)45(37)29-17-10-15-27(43-25)34(29)40-22-6-2/h9-20H,5-8,21-24H2,1-4H3
InChIKeyFGSLYDWYLKZTPX-UHFFFAOYSA-N
XLogP9.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.98
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 25,26,27,28-tetrapropoxy-2λ4,8λ4,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene 2,8-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrapropoxy-2λ4,8λ4,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene 2,8-dioxide?
The IUPAC name of 25,26,27,28-tetrapropoxy-2λ4,8λ4,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene 2,8-dioxide (CID 132504378) is 25,26,27,28-tetrapropoxy-2λ4,8λ4,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene 2,8-dioxide.
What is the SMILES notation for 25,26,27,28-tetrapropoxy-2λ4,8λ4,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene 2,8-dioxide?
The canonical SMILES for 25,26,27,28-tetrapropoxy-2λ4,8λ4,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene 2,8-dioxide is CCCOc1c2cccc1Sc1cccc(c1OCCC)S(=O)c1cccc(c1OCCC)S(=O)c1cccc(c1OCCC)S2.
What is the InChIKey of 25,26,27,28-tetrapropoxy-2λ4,8λ4,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene 2,8-dioxide?
The InChIKey is FGSLYDWYLKZTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O6S4/c1-5-21-39-33-25-13-9-14-26(33)44-28-16-11-18-30(35(28)41-23-7-3)46(38)32-20-12-19-31(36(32)42-24-8-4)45(37)29-17-10-15-27(43-25)34(29)40-22-6-2/h9-20H,5-8,21-24H2,1-4H3.
What are the key properties of 25,26,27,28-tetrapropoxy-2λ4,8λ4,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene 2,8-dioxide?
25,26,27,28-tetrapropoxy-2λ4,8λ4,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene 2,8-dioxide has a molecular weight of 696.98 g/mol, XLogP of 9.79, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetrapropoxy-2λ4,8λ4,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene 2,8-dioxide is sourced from PubChem (CID 132504378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).