13,42-dimethoxy-8,47-di(propan-2-yloxy)-16,39-dioxaundecacyclo[38.12.0.02,15.03,12.06,11.018,27.021,26.028,37.029,34.043,52.044,49]dopentaconta-1(52),2,4,6(11),7,9,12,14,18(27),19,21,23,25,28(37),29,31,33,35,40,42,44(49),45,47,50-tetracosaene-17,38-dione

C58H44O8 — CID 101177598

IUPAC13,42-dimethoxy-8,47-di(propan-2-yloxy)-16,39-dioxaundecacyclo[38.12.0.02,15.03,12.06,11.018,27.021,26.028,37.029,34.043,52.044,49]dopentaconta-1(52),2,4,6(11),7,9,12,14,18(27),19,21,23,25,28(37),29,31,33,35,40,42,44(49),45,47,50-tetracosaene-17,38-dione
SMILESCOc1cc2c(c3ccc4cc(OC(C)C)ccc4c13)-c1c(cc(OC)c3c1ccc1cc(OC(C)C)ccc13)OC(=O)c1ccc3ccccc3c1-c1c(ccc3ccccc13)C(=O)O2
InChIInChI=1S/C58H44O8/c1-31(2)63-37-19-25-41-35(27-37)17-21-43-51(41)47(61-5)29-49-55(43)56-44-22-18-36-28-38(64-32(3)4)20-26-42(36)52(44)48(62-6)30-50(56)66-58(60)46-24-16-34-12-8-10-14-40(34)54(46)53-39-13-9-7-11-33(39)15-23-45(53)57(59)65-49/h7-32H,1-6H3
InChIKeyFVNAQAHYJAESKV-UHFFFAOYSA-N
MW868.98 g/mol
LogP14.28
Rot. Bonds6

About 13,42-dimethoxy-8,47-di(propan-2-yloxy)-16,39-dioxaundecacyclo[38.12.0.02,15.03,12.06,11.018,27.021,26.028,37.029,34.043,52.044,49]dopentaconta-1(52),2,4,6(11),7,9,12,14,18(27),19,21,23,25,28(37),29,31,33,35,40,42,44(49),45,47,50-tetracosaene-17,38-dione

13,42-dimethoxy-8,47-di(propan-2-yloxy)-16,39-dioxaundecacyclo[38.12.0.02,15.03,12.06,11.018,27.021,26.028,37.029,34.043,52.044,49]dopentaconta-1(52),2,4,6(11),7,9,12,14,18(27),19,21,23,25,28(37),29,31,33,35,40,42,44(49),45,47,50-tetracosaene-17,38-dione (PubChem CID 101177598) has the molecular formula C58H44O8 and a molecular weight of 868.98 g/mol. Its IUPAC name is 13,42-dimethoxy-8,47-di(propan-2-yloxy)-16,39-dioxaundecacyclo[38.12.0.02,15.03,12.06,11.018,27.021,26.028,37.029,34.043,52.044,49]dopentaconta-1(52),2,4,6(11),7,9,12,14,18(27),19,21,23,25,28(37),29,31,33,35,40,42,44(49),45,47,50-tetracosaene-17,38-dione.

Molecular Properties

Compound Name13,42-dimethoxy-8,47-di(propan-2-yloxy)-16,39-dioxaundecacyclo[38.12.0.02,15.03,12.06,11.018,27.021,26.028,37.029,34.043,52.044,49]dopentaconta-1(52),2,4,6(11),7,9,12,14,18(27),19,21,23,25,28(37),29,31,33,35,40,42,44(49),45,47,50-tetracosaene-17,38-dione
PubChem CID101177598
Molecular FormulaC58H44O8
Molecular Weight868.98 g/mol
Exact Mass868.30
IUPAC Name13,42-dimethoxy-8,47-di(propan-2-yloxy)-16,39-dioxaundecacyclo[38.12.0.02,15.03,12.06,11.018,27.021,26.028,37.029,34.043,52.044,49]dopentaconta-1(52),2,4,6(11),7,9,12,14,18(27),19,21,23,25,28(37),29,31,33,35,40,42,44(49),45,47,50-tetracosaene-17,38-dione
SMILESCOc1cc2c(c3ccc4cc(OC(C)C)ccc4c13)-c1c(cc(OC)c3c1ccc1cc(OC(C)C)ccc13)OC(=O)c1ccc3ccccc3c1-c1c(ccc3ccccc13)C(=O)O2
InChIInChI=1S/C58H44O8/c1-31(2)63-37-19-25-41-35(27-37)17-21-43-51(41)47(61-5)29-49-55(43)56-44-22-18-36-28-38(64-32(3)4)20-26-42(36)52(44)48(62-6)30-50(56)66-58(60)46-24-16-34-12-8-10-14-40(34)54(46)53-39-13-9-7-11-33(39)15-23-45(53)57(59)65-49/h7-32H,1-6H3
InChIKeyFVNAQAHYJAESKV-UHFFFAOYSA-N
XLogP14.28
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.98
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 13,42-dimethoxy-8,47-di(propan-2-yloxy)-16,39-dioxaundecacyclo[38.12.0.02,15.03,12.06,11.018,27.021,26.028,37.029,34.043,52.044,49]dopentaconta-1(52),2,4,6(11),7,9,12,14,18(27),19,21,23,25,28(37),29,31,33,35,40,42,44(49),45,47,50-tetracosaene-17,38-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,42-dimethoxy-8,47-di(propan-2-yloxy)-16,39-dioxaundecacyclo[38.12.0.02,15.03,12.06,11.018,27.021,26.028,37.029,34.043,52.044,49]dopentaconta-1(52),2,4,6(11),7,9,12,14,18(27),19,21,23,25,28(37),29,31,33,35,40,42,44(49),45,47,50-tetracosaene-17,38-dione?
The IUPAC name of 13,42-dimethoxy-8,47-di(propan-2-yloxy)-16,39-dioxaundecacyclo[38.12.0.02,15.03,12.06,11.018,27.021,26.028,37.029,34.043,52.044,49]dopentaconta-1(52),2,4,6(11),7,9,12,14,18(27),19,21,23,25,28(37),29,31,33,35,40,42,44(49),45,47,50-tetracosaene-17,38-dione (CID 101177598) is 13,42-dimethoxy-8,47-di(propan-2-yloxy)-16,39-dioxaundecacyclo[38.12.0.02,15.03,12.06,11.018,27.021,26.028,37.029,34.043,52.044,49]dopentaconta-1(52),2,4,6(11),7,9,12,14,18(27),19,21,23,25,28(37),29,31,33,35,40,42,44(49),45,47,50-tetracosaene-17,38-dione.
What is the SMILES notation for 13,42-dimethoxy-8,47-di(propan-2-yloxy)-16,39-dioxaundecacyclo[38.12.0.02,15.03,12.06,11.018,27.021,26.028,37.029,34.043,52.044,49]dopentaconta-1(52),2,4,6(11),7,9,12,14,18(27),19,21,23,25,28(37),29,31,33,35,40,42,44(49),45,47,50-tetracosaene-17,38-dione?
The canonical SMILES for 13,42-dimethoxy-8,47-di(propan-2-yloxy)-16,39-dioxaundecacyclo[38.12.0.02,15.03,12.06,11.018,27.021,26.028,37.029,34.043,52.044,49]dopentaconta-1(52),2,4,6(11),7,9,12,14,18(27),19,21,23,25,28(37),29,31,33,35,40,42,44(49),45,47,50-tetracosaene-17,38-dione is COc1cc2c(c3ccc4cc(OC(C)C)ccc4c13)-c1c(cc(OC)c3c1ccc1cc(OC(C)C)ccc13)OC(=O)c1ccc3ccccc3c1-c1c(ccc3ccccc13)C(=O)O2.
What is the InChIKey of 13,42-dimethoxy-8,47-di(propan-2-yloxy)-16,39-dioxaundecacyclo[38.12.0.02,15.03,12.06,11.018,27.021,26.028,37.029,34.043,52.044,49]dopentaconta-1(52),2,4,6(11),7,9,12,14,18(27),19,21,23,25,28(37),29,31,33,35,40,42,44(49),45,47,50-tetracosaene-17,38-dione?
The InChIKey is FVNAQAHYJAESKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44O8/c1-31(2)63-37-19-25-41-35(27-37)17-21-43-51(41)47(61-5)29-49-55(43)56-44-22-18-36-28-38(64-32(3)4)20-26-42(36)52(44)48(62-6)30-50(56)66-58(60)46-24-16-34-12-8-10-14-40(34)54(46)53-39-13-9-7-11-33(39)15-23-45(53)57(59)65-49/h7-32H,1-6H3.
What are the key properties of 13,42-dimethoxy-8,47-di(propan-2-yloxy)-16,39-dioxaundecacyclo[38.12.0.02,15.03,12.06,11.018,27.021,26.028,37.029,34.043,52.044,49]dopentaconta-1(52),2,4,6(11),7,9,12,14,18(27),19,21,23,25,28(37),29,31,33,35,40,42,44(49),45,47,50-tetracosaene-17,38-dione?
13,42-dimethoxy-8,47-di(propan-2-yloxy)-16,39-dioxaundecacyclo[38.12.0.02,15.03,12.06,11.018,27.021,26.028,37.029,34.043,52.044,49]dopentaconta-1(52),2,4,6(11),7,9,12,14,18(27),19,21,23,25,28(37),29,31,33,35,40,42,44(49),45,47,50-tetracosaene-17,38-dione has a molecular weight of 868.98 g/mol, XLogP of 14.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13,42-dimethoxy-8,47-di(propan-2-yloxy)-16,39-dioxaundecacyclo[38.12.0.02,15.03,12.06,11.018,27.021,26.028,37.029,34.043,52.044,49]dopentaconta-1(52),2,4,6(11),7,9,12,14,18(27),19,21,23,25,28(37),29,31,33,35,40,42,44(49),45,47,50-tetracosaene-17,38-dione is sourced from PubChem (CID 101177598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).