6,19-bis(2-methyldecoxy)-7,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,17(21),19,22,24(28),25-undecaene-10,15-dione

C44H52N4O4S2 — CID 146323753

IUPAC6,19-bis(2-methyldecoxy)-7,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,17(21),19,22,24(28),25-undecaene-10,15-dione
SMILESCCCCCCCCC(C)COc1cc2nc3c4ccc5c6c(ccc(c(=O)n3c2s1)c46)c(=O)n1c5nc2cc(OCC(C)CCCCCCCC)sc21
InChIInChI=1S/C44H52N4O4S2/c1-5-7-9-11-13-15-17-27(3)25-51-35-23-33-43(53-35)47-39(45-33)29-19-20-30-38-32(22-21-31(37(29)38)41(47)49)42(50)48-40(30)46-34-24-36(54-44(34)48)52-26-28(4)18-16-14-12-10-8-6-2/h19-24,27-28H,5-18,25-26H2,1-4H3
InChIKeyXXFMUXMJUIFAKV-UHFFFAOYSA-N
MW765.06 g/mol
LogP12.00
Rot. Bonds20

About 6,19-bis(2-methyldecoxy)-7,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,17(21),19,22,24(28),25-undecaene-10,15-dione

6,19-bis(2-methyldecoxy)-7,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,17(21),19,22,24(28),25-undecaene-10,15-dione (PubChem CID 146323753) has the molecular formula C44H52N4O4S2 and a molecular weight of 765.06 g/mol. Its IUPAC name is 6,19-bis(2-methyldecoxy)-7,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,17(21),19,22,24(28),25-undecaene-10,15-dione.

Molecular Properties

Compound Name6,19-bis(2-methyldecoxy)-7,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,17(21),19,22,24(28),25-undecaene-10,15-dione
PubChem CID146323753
Molecular FormulaC44H52N4O4S2
Molecular Weight765.06 g/mol
Exact Mass764.34
IUPAC Name6,19-bis(2-methyldecoxy)-7,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,17(21),19,22,24(28),25-undecaene-10,15-dione
SMILESCCCCCCCCC(C)COc1cc2nc3c4ccc5c6c(ccc(c(=O)n3c2s1)c46)c(=O)n1c5nc2cc(OCC(C)CCCCCCCC)sc21
InChIInChI=1S/C44H52N4O4S2/c1-5-7-9-11-13-15-17-27(3)25-51-35-23-33-43(53-35)47-39(45-33)29-19-20-30-38-32(22-21-31(37(29)38)41(47)49)42(50)48-40(30)46-34-24-36(54-44(34)48)52-26-28(4)18-16-14-12-10-8-6-2/h19-24,27-28H,5-18,25-26H2,1-4H3
InChIKeyXXFMUXMJUIFAKV-UHFFFAOYSA-N
XLogP12.00
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.06
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6,19-bis(2-methyldecoxy)-7,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,17(21),19,22,24(28),25-undecaene-10,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,19-bis(2-methyldecoxy)-7,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,17(21),19,22,24(28),25-undecaene-10,15-dione?
The IUPAC name of 6,19-bis(2-methyldecoxy)-7,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,17(21),19,22,24(28),25-undecaene-10,15-dione (CID 146323753) is 6,19-bis(2-methyldecoxy)-7,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,17(21),19,22,24(28),25-undecaene-10,15-dione.
What is the SMILES notation for 6,19-bis(2-methyldecoxy)-7,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,17(21),19,22,24(28),25-undecaene-10,15-dione?
The canonical SMILES for 6,19-bis(2-methyldecoxy)-7,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,17(21),19,22,24(28),25-undecaene-10,15-dione is CCCCCCCCC(C)COc1cc2nc3c4ccc5c6c(ccc(c(=O)n3c2s1)c46)c(=O)n1c5nc2cc(OCC(C)CCCCCCCC)sc21.
What is the InChIKey of 6,19-bis(2-methyldecoxy)-7,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,17(21),19,22,24(28),25-undecaene-10,15-dione?
The InChIKey is XXFMUXMJUIFAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N4O4S2/c1-5-7-9-11-13-15-17-27(3)25-51-35-23-33-43(53-35)47-39(45-33)29-19-20-30-38-32(22-21-31(37(29)38)41(47)49)42(50)48-40(30)46-34-24-36(54-44(34)48)52-26-28(4)18-16-14-12-10-8-6-2/h19-24,27-28H,5-18,25-26H2,1-4H3.
What are the key properties of 6,19-bis(2-methyldecoxy)-7,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,17(21),19,22,24(28),25-undecaene-10,15-dione?
6,19-bis(2-methyldecoxy)-7,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,17(21),19,22,24(28),25-undecaene-10,15-dione has a molecular weight of 765.06 g/mol, XLogP of 12.00, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,19-bis(2-methyldecoxy)-7,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,17(21),19,22,24(28),25-undecaene-10,15-dione is sourced from PubChem (CID 146323753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).