11,29-dimethoxy-10,28-dimethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione

C40H24N4O4 — CID 20671119

IUPAC11,29-dimethoxy-10,28-dimethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
SMILESCOc1cc2c(cc1C)nc1c3ccc4c5ccc6c(=O)n7c8cc(OC)c(C)cc8nc7c7ccc(c8ccc(c(=O)n21)c3c84)c5c67
InChIInChI=1S/C40H24N4O4/c1-17-13-27-29(15-31(17)47-3)43-37(41-27)23-9-5-19-22-8-12-26-36-24(38-42-28-14-18(2)32(48-4)16-30(28)44(38)40(26)46)10-6-20(34(22)36)21-7-11-25(39(43)45)35(23)33(19)21/h5-16H,1-4H3
InChIKeyVQIDPEQURZHUPU-UHFFFAOYSA-N
MW624.66 g/mol
LogP7.88
Rot. Bonds2

About 11,29-dimethoxy-10,28-dimethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione

11,29-dimethoxy-10,28-dimethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione (PubChem CID 20671119) has the molecular formula C40H24N4O4 and a molecular weight of 624.66 g/mol. Its IUPAC name is 11,29-dimethoxy-10,28-dimethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione.

Molecular Properties

Compound Name11,29-dimethoxy-10,28-dimethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
PubChem CID20671119
Molecular FormulaC40H24N4O4
Molecular Weight624.66 g/mol
Exact Mass624.18
IUPAC Name11,29-dimethoxy-10,28-dimethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
SMILESCOc1cc2c(cc1C)nc1c3ccc4c5ccc6c(=O)n7c8cc(OC)c(C)cc8nc7c7ccc(c8ccc(c(=O)n21)c3c84)c5c67
InChIInChI=1S/C40H24N4O4/c1-17-13-27-29(15-31(17)47-3)43-37(41-27)23-9-5-19-22-8-12-26-36-24(38-42-28-14-18(2)32(48-4)16-30(28)44(38)40(26)46)10-6-20(34(22)36)21-7-11-25(39(43)45)35(23)33(19)21/h5-16H,1-4H3
InChIKeyVQIDPEQURZHUPU-UHFFFAOYSA-N
XLogP7.88
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.66
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11,29-dimethoxy-10,28-dimethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,29-dimethoxy-10,28-dimethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
The IUPAC name of 11,29-dimethoxy-10,28-dimethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione (CID 20671119) is 11,29-dimethoxy-10,28-dimethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione.
What is the SMILES notation for 11,29-dimethoxy-10,28-dimethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
The canonical SMILES for 11,29-dimethoxy-10,28-dimethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione is COc1cc2c(cc1C)nc1c3ccc4c5ccc6c(=O)n7c8cc(OC)c(C)cc8nc7c7ccc(c8ccc(c(=O)n21)c3c84)c5c67.
What is the InChIKey of 11,29-dimethoxy-10,28-dimethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
The InChIKey is VQIDPEQURZHUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4O4/c1-17-13-27-29(15-31(17)47-3)43-37(41-27)23-9-5-19-22-8-12-26-36-24(38-42-28-14-18(2)32(48-4)16-30(28)44(38)40(26)46)10-6-20(34(22)36)21-7-11-25(39(43)45)35(23)33(19)21/h5-16H,1-4H3.
What are the key properties of 11,29-dimethoxy-10,28-dimethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
11,29-dimethoxy-10,28-dimethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione has a molecular weight of 624.66 g/mol, XLogP of 7.88, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,29-dimethoxy-10,28-dimethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione is sourced from PubChem (CID 20671119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).