[6,13,20-trimethoxy-12,19-bis[(3-pyridin-3-ylbenzoyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 3-pyridin-3-ylbenzoate

C60H45N3O9 — CID 25227394

IUPAC[6,13,20-trimethoxy-12,19-bis[(3-pyridin-3-ylbenzoyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 3-pyridin-3-ylbenzoate
SMILESCOc1cc2c(cc1OC(=O)c1cccc(-c3cccnc3)c1)Cc1cc(OC)c(OC(=O)c3cccc(-c4cccnc4)c3)cc1Cc1cc(OC)c(OC(=O)c3cccc(-c4cccnc4)c3)cc1C2
InChIInChI=1S/C60H45N3O9/c1-67-52-28-46-25-50-32-56(71-59(65)41-14-5-11-38(23-41)44-17-8-20-62-35-44)54(69-3)30-48(50)27-51-33-57(72-60(66)42-15-6-12-39(24-42)45-18-9-21-63-36-45)53(68-2)29-47(51)26-49(46)31-55(52)70-58(64)40-13-4-10-37(22-40)43-16-7-19-61-34-43/h4-24,28-36H,25-27H2,1-3H3
InChIKeyYNRZQMGVLBYWLF-UHFFFAOYSA-N
MW952.03 g/mol
LogP11.64
Rot. Bonds12

About [6,13,20-trimethoxy-12,19-bis[(3-pyridin-3-ylbenzoyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 3-pyridin-3-ylbenzoate

[6,13,20-trimethoxy-12,19-bis[(3-pyridin-3-ylbenzoyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 3-pyridin-3-ylbenzoate (PubChem CID 25227394) has the molecular formula C60H45N3O9 and a molecular weight of 952.03 g/mol. Its IUPAC name is [6,13,20-trimethoxy-12,19-bis[(3-pyridin-3-ylbenzoyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 3-pyridin-3-ylbenzoate.

Molecular Properties

Compound Name[6,13,20-trimethoxy-12,19-bis[(3-pyridin-3-ylbenzoyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 3-pyridin-3-ylbenzoate
PubChem CID25227394
Molecular FormulaC60H45N3O9
Molecular Weight952.03 g/mol
Exact Mass951.32
IUPAC Name[6,13,20-trimethoxy-12,19-bis[(3-pyridin-3-ylbenzoyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 3-pyridin-3-ylbenzoate
SMILESCOc1cc2c(cc1OC(=O)c1cccc(-c3cccnc3)c1)Cc1cc(OC)c(OC(=O)c3cccc(-c4cccnc4)c3)cc1Cc1cc(OC)c(OC(=O)c3cccc(-c4cccnc4)c3)cc1C2
InChIInChI=1S/C60H45N3O9/c1-67-52-28-46-25-50-32-56(71-59(65)41-14-5-11-38(23-41)44-17-8-20-62-35-44)54(69-3)30-48(50)27-51-33-57(72-60(66)42-15-6-12-39(24-42)45-18-9-21-63-36-45)53(68-2)29-47(51)26-49(46)31-55(52)70-58(64)40-13-4-10-37(22-40)43-16-7-19-61-34-43/h4-24,28-36H,25-27H2,1-3H3
InChIKeyYNRZQMGVLBYWLF-UHFFFAOYSA-N
XLogP11.64
TPSA145.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.03
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [6,13,20-trimethoxy-12,19-bis[(3-pyridin-3-ylbenzoyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 3-pyridin-3-ylbenzoate with MolForge

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Related Compounds

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CID 137661696
4-[3-[3,4-Bis(phenylmethoxy)phenyl]-4-pyridinyl]benzaldehyde
CID 168290778
Niceverine
CID 166529
(2,3,10-Trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) benzoate chloride
CID 15061334
(E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide
CID 118714933
[2-methoxy-4-[(2R,3S)-4-[3-methoxy-4-(pyridine-2-carbonyloxy)phenyl]-2,3-dimethylbutyl]phenyl] pyridine-2-carboxylate
CID 137640268
[2-methoxy-4-[(2R,3S)-4-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-2,3-dimethylbutyl]phenyl] pyridine-3-carboxylate
CID 137652341
5-[[4-[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde
CID 164625628
5-[[3-[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde
CID 164626195
(2,3,10-Trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) 2-methylbenzoate chloride
CID 168275608
di-O-nicotinoyl curcumin
CID 123750890

Frequently Asked Questions

What is the IUPAC name of [6,13,20-trimethoxy-12,19-bis[(3-pyridin-3-ylbenzoyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 3-pyridin-3-ylbenzoate?
The IUPAC name of [6,13,20-trimethoxy-12,19-bis[(3-pyridin-3-ylbenzoyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 3-pyridin-3-ylbenzoate (CID 25227394) is [6,13,20-trimethoxy-12,19-bis[(3-pyridin-3-ylbenzoyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 3-pyridin-3-ylbenzoate.
What is the SMILES notation for [6,13,20-trimethoxy-12,19-bis[(3-pyridin-3-ylbenzoyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 3-pyridin-3-ylbenzoate?
The canonical SMILES for [6,13,20-trimethoxy-12,19-bis[(3-pyridin-3-ylbenzoyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 3-pyridin-3-ylbenzoate is COc1cc2c(cc1OC(=O)c1cccc(-c3cccnc3)c1)Cc1cc(OC)c(OC(=O)c3cccc(-c4cccnc4)c3)cc1Cc1cc(OC)c(OC(=O)c3cccc(-c4cccnc4)c3)cc1C2.
What is the InChIKey of [6,13,20-trimethoxy-12,19-bis[(3-pyridin-3-ylbenzoyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 3-pyridin-3-ylbenzoate?
The InChIKey is YNRZQMGVLBYWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45N3O9/c1-67-52-28-46-25-50-32-56(71-59(65)41-14-5-11-38(23-41)44-17-8-20-62-35-44)54(69-3)30-48(50)27-51-33-57(72-60(66)42-15-6-12-39(24-42)45-18-9-21-63-36-45)53(68-2)29-47(51)26-49(46)31-55(52)70-58(64)40-13-4-10-37(22-40)43-16-7-19-61-34-43/h4-24,28-36H,25-27H2,1-3H3.
What are the key properties of [6,13,20-trimethoxy-12,19-bis[(3-pyridin-3-ylbenzoyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 3-pyridin-3-ylbenzoate?
[6,13,20-trimethoxy-12,19-bis[(3-pyridin-3-ylbenzoyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 3-pyridin-3-ylbenzoate has a molecular weight of 952.03 g/mol, XLogP of 11.64, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6,13,20-trimethoxy-12,19-bis[(3-pyridin-3-ylbenzoyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 3-pyridin-3-ylbenzoate is sourced from PubChem (CID 25227394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).