ethane;tetraheptyl 8,22-dithiaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene-3,5,11,13-tetracarboxylate

C54H70O8S2 — CID 144582298

IUPACethane;tetraheptyl 8,22-dithiaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene-3,5,11,13-tetracarboxylate
SMILESCC.CCCCCCCOC(=O)c1cc2sc3cc(C(=O)OCCCCCCC)c4c(C(=O)OCCCCCCC)cc5sc6cc(C(=O)OCCCCCCC)c1c1c2c3c4c5c61
InChIInChI=1S/C52H64O8S2.C2H6/c1-5-9-13-17-21-25-57-49(53)33-29-37-43-45-39(61-37)31-35(51(55)59-27-23-19-15-11-7-3)42-36(52(56)60-28-24-20-16-12-8-4)32-40-46(48(42)45)44-38(62-40)30-34(41(33)47(43)44)50(54)58-26-22-18-14-10-6-2;1-2/h29-32H,5-28H2,1-4H3;1-2H3
InChIKeyGGNIUSRKMXWROY-UHFFFAOYSA-N
MW911.28 g/mol
LogP16.58
Rot. Bonds28

About ethane;tetraheptyl 8,22-dithiaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene-3,5,11,13-tetracarboxylate

ethane;tetraheptyl 8,22-dithiaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene-3,5,11,13-tetracarboxylate (PubChem CID 144582298) has the molecular formula C54H70O8S2 and a molecular weight of 911.28 g/mol. Its IUPAC name is ethane;tetraheptyl 8,22-dithiaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene-3,5,11,13-tetracarboxylate.

Molecular Properties

Compound Nameethane;tetraheptyl 8,22-dithiaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene-3,5,11,13-tetracarboxylate
PubChem CID144582298
Molecular FormulaC54H70O8S2
Molecular Weight911.28 g/mol
Exact Mass910.45
IUPAC Nameethane;tetraheptyl 8,22-dithiaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene-3,5,11,13-tetracarboxylate
SMILESCC.CCCCCCCOC(=O)c1cc2sc3cc(C(=O)OCCCCCCC)c4c(C(=O)OCCCCCCC)cc5sc6cc(C(=O)OCCCCCCC)c1c1c2c3c4c5c61
InChIInChI=1S/C52H64O8S2.C2H6/c1-5-9-13-17-21-25-57-49(53)33-29-37-43-45-39(61-37)31-35(51(55)59-27-23-19-15-11-7-3)42-36(52(56)60-28-24-20-16-12-8-4)32-40-46(48(42)45)44-38(62-40)30-34(41(33)47(43)44)50(54)58-26-22-18-14-10-6-2;1-2/h29-32H,5-28H2,1-4H3;1-2H3
InChIKeyGGNIUSRKMXWROY-UHFFFAOYSA-N
XLogP16.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.28
LogP ≤ 516.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethane;tetraheptyl 8,22-dithiaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene-3,5,11,13-tetracarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;tetraheptyl 8,22-dithiaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene-3,5,11,13-tetracarboxylate?
The IUPAC name of ethane;tetraheptyl 8,22-dithiaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene-3,5,11,13-tetracarboxylate (CID 144582298) is ethane;tetraheptyl 8,22-dithiaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene-3,5,11,13-tetracarboxylate.
What is the SMILES notation for ethane;tetraheptyl 8,22-dithiaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene-3,5,11,13-tetracarboxylate?
The canonical SMILES for ethane;tetraheptyl 8,22-dithiaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene-3,5,11,13-tetracarboxylate is CC.CCCCCCCOC(=O)c1cc2sc3cc(C(=O)OCCCCCCC)c4c(C(=O)OCCCCCCC)cc5sc6cc(C(=O)OCCCCCCC)c1c1c2c3c4c5c61.
What is the InChIKey of ethane;tetraheptyl 8,22-dithiaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene-3,5,11,13-tetracarboxylate?
The InChIKey is GGNIUSRKMXWROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64O8S2.C2H6/c1-5-9-13-17-21-25-57-49(53)33-29-37-43-45-39(61-37)31-35(51(55)59-27-23-19-15-11-7-3)42-36(52(56)60-28-24-20-16-12-8-4)32-40-46(48(42)45)44-38(62-40)30-34(41(33)47(43)44)50(54)58-26-22-18-14-10-6-2;1-2/h29-32H,5-28H2,1-4H3;1-2H3.
What are the key properties of ethane;tetraheptyl 8,22-dithiaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene-3,5,11,13-tetracarboxylate?
ethane;tetraheptyl 8,22-dithiaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene-3,5,11,13-tetracarboxylate has a molecular weight of 911.28 g/mol, XLogP of 16.58, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;tetraheptyl 8,22-dithiaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene-3,5,11,13-tetracarboxylate is sourced from PubChem (CID 144582298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).