12,13-dimethoxynonacyclo[50.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50]hexapentaconta-1(56),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54-tetracosaene-2,23-dione

C58H48O4 — CID 10101903

IUPAC12,13-dimethoxynonacyclo[50.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50]hexapentaconta-1(56),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54-tetracosaene-2,23-dione
SMILESCOc1cc2c(cc1OC)Cc1ccccc1C(=O)c1ccccc1Cc1ccccc1Cc1ccccc1Cc1ccccc1Cc1ccccc1C(=O)c1ccccc1C2
InChIInChI=1S/C58H48O4/c1-61-55-37-49-35-47-25-11-15-29-53(47)57(59)51-27-13-9-23-45(51)33-43-21-7-5-19-41(43)31-39-17-3-4-18-40(39)32-42-20-6-8-22-44(42)34-46-24-10-14-28-52(46)58(60)54-30-16-12-26-48(54)36-50(49)38-56(55)62-2/h3-30,37-38H,31-36H2,1-2H3
InChIKeyDQPKSDAEGAZHNH-UHFFFAOYSA-N
MW809.02 g/mol
LogP12.02
Rot. Bonds2

About 12,13-dimethoxynonacyclo[50.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50]hexapentaconta-1(56),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54-tetracosaene-2,23-dione

12,13-dimethoxynonacyclo[50.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50]hexapentaconta-1(56),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54-tetracosaene-2,23-dione (PubChem CID 10101903) has the molecular formula C58H48O4 and a molecular weight of 809.02 g/mol. Its IUPAC name is 12,13-dimethoxynonacyclo[50.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50]hexapentaconta-1(56),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54-tetracosaene-2,23-dione.

Molecular Properties

Compound Name12,13-dimethoxynonacyclo[50.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50]hexapentaconta-1(56),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54-tetracosaene-2,23-dione
PubChem CID10101903
Molecular FormulaC58H48O4
Molecular Weight809.02 g/mol
Exact Mass808.36
IUPAC Name12,13-dimethoxynonacyclo[50.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50]hexapentaconta-1(56),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54-tetracosaene-2,23-dione
SMILESCOc1cc2c(cc1OC)Cc1ccccc1C(=O)c1ccccc1Cc1ccccc1Cc1ccccc1Cc1ccccc1Cc1ccccc1C(=O)c1ccccc1C2
InChIInChI=1S/C58H48O4/c1-61-55-37-49-35-47-25-11-15-29-53(47)57(59)51-27-13-9-23-45(51)33-43-21-7-5-19-41(43)31-39-17-3-4-18-40(39)32-42-20-6-8-22-44(42)34-46-24-10-14-28-52(46)58(60)54-30-16-12-26-48(54)36-50(49)38-56(55)62-2/h3-30,37-38H,31-36H2,1-2H3
InChIKeyDQPKSDAEGAZHNH-UHFFFAOYSA-N
XLogP12.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.02
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12,13-dimethoxynonacyclo[50.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50]hexapentaconta-1(56),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54-tetracosaene-2,23-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10H-anthracen-9-one;ethane;methanol
CID 90976205
10H-anthracen-9-one;fluoren-9-one
CID 67642372
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
CID 606622
5,6,12,13,19-pentamethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3,5,7,10,12,14,18,20-nonaene
CID 102106088
(2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one
CID 2697166
12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
CID 141002477
6,7,14,15-tetramethoxytetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene
CID 172869288
ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
CID 91187219
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
CID 89225791
CID 89225791
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359
2,3-ditert-butyl-10H-anthracen-9-one
CID 58769690

Frequently Asked Questions

What is the IUPAC name of 12,13-dimethoxynonacyclo[50.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50]hexapentaconta-1(56),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54-tetracosaene-2,23-dione?
The IUPAC name of 12,13-dimethoxynonacyclo[50.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50]hexapentaconta-1(56),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54-tetracosaene-2,23-dione (CID 10101903) is 12,13-dimethoxynonacyclo[50.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50]hexapentaconta-1(56),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54-tetracosaene-2,23-dione.
What is the SMILES notation for 12,13-dimethoxynonacyclo[50.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50]hexapentaconta-1(56),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54-tetracosaene-2,23-dione?
The canonical SMILES for 12,13-dimethoxynonacyclo[50.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50]hexapentaconta-1(56),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54-tetracosaene-2,23-dione is COc1cc2c(cc1OC)Cc1ccccc1C(=O)c1ccccc1Cc1ccccc1Cc1ccccc1Cc1ccccc1Cc1ccccc1C(=O)c1ccccc1C2.
What is the InChIKey of 12,13-dimethoxynonacyclo[50.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50]hexapentaconta-1(56),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54-tetracosaene-2,23-dione?
The InChIKey is DQPKSDAEGAZHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48O4/c1-61-55-37-49-35-47-25-11-15-29-53(47)57(59)51-27-13-9-23-45(51)33-43-21-7-5-19-41(43)31-39-17-3-4-18-40(39)32-42-20-6-8-22-44(42)34-46-24-10-14-28-52(46)58(60)54-30-16-12-26-48(54)36-50(49)38-56(55)62-2/h3-30,37-38H,31-36H2,1-2H3.
What are the key properties of 12,13-dimethoxynonacyclo[50.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50]hexapentaconta-1(56),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54-tetracosaene-2,23-dione?
12,13-dimethoxynonacyclo[50.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50]hexapentaconta-1(56),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54-tetracosaene-2,23-dione has a molecular weight of 809.02 g/mol, XLogP of 12.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-dimethoxynonacyclo[50.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50]hexapentaconta-1(56),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54-tetracosaene-2,23-dione is sourced from PubChem (CID 10101903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).