26,28-diethoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol

C28H24O4S4 — CID 23583548

IUPAC26,28-diethoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
SMILESCCOc1c2cccc1Sc1cccc(c1O)Sc1cccc(c1OCC)Sc1cccc(c1O)S2
InChIInChI=1S/C28H24O4S4/c1-3-31-27-21-13-7-14-22(27)34-18-10-6-12-20(26(18)30)36-24-16-8-15-23(28(24)32-4-2)35-19-11-5-9-17(33-21)25(19)29/h5-16,29-30H,3-4H2,1-2H3
InChIKeyWGGXGGSCZXMWQF-UHFFFAOYSA-N
MW552.76 g/mol
LogP8.81
Rot. Bonds4

About 26,28-diethoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol

26,28-diethoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol (PubChem CID 23583548) has the molecular formula C28H24O4S4 and a molecular weight of 552.76 g/mol. Its IUPAC name is 26,28-diethoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol.

Molecular Properties

Compound Name26,28-diethoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
PubChem CID23583548
Molecular FormulaC28H24O4S4
Molecular Weight552.76 g/mol
Exact Mass552.06
IUPAC Name26,28-diethoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
SMILESCCOc1c2cccc1Sc1cccc(c1O)Sc1cccc(c1OCC)Sc1cccc(c1O)S2
InChIInChI=1S/C28H24O4S4/c1-3-31-27-21-13-7-14-22(27)34-18-10-6-12-20(26(18)30)36-24-16-8-15-23(28(24)32-4-2)35-19-11-5-9-17(33-21)25(19)29/h5-16,29-30H,3-4H2,1-2H3
InChIKeyWGGXGGSCZXMWQF-UHFFFAOYSA-N
XLogP8.81
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 26,28-diethoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26,28-diethoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol?
The IUPAC name of 26,28-diethoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol (CID 23583548) is 26,28-diethoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol.
What is the SMILES notation for 26,28-diethoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol?
The canonical SMILES for 26,28-diethoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol is CCOc1c2cccc1Sc1cccc(c1O)Sc1cccc(c1OCC)Sc1cccc(c1O)S2.
What is the InChIKey of 26,28-diethoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol?
The InChIKey is WGGXGGSCZXMWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O4S4/c1-3-31-27-21-13-7-14-22(27)34-18-10-6-12-20(26(18)30)36-24-16-8-15-23(28(24)32-4-2)35-19-11-5-9-17(33-21)25(19)29/h5-16,29-30H,3-4H2,1-2H3.
What are the key properties of 26,28-diethoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol?
26,28-diethoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol has a molecular weight of 552.76 g/mol, XLogP of 8.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 26,28-diethoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol is sourced from PubChem (CID 23583548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).