methyl (8S,12R)-12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate

C32H33NO6 — CID 26314729

IUPACmethyl (8S,12R)-12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate
SMILESCCOc1cc([C@H]2C3=C(Nc4ccc5ccccc5c42)[C@@H](C(=O)OC)C(C)(C)CC3=O)ccc1OC(=O)CC
InChIInChI=1S/C32H33NO6/c1-6-25(35)39-23-15-13-19(16-24(23)38-7-2)26-27-20-11-9-8-10-18(20)12-14-21(27)33-30-28(26)22(34)17-32(3,4)29(30)31(36)37-5/h8-16,26,29,33H,6-7,17H2,1-5H3/t26-,29+/m1/s1
InChIKeyLPZBWABDUVMDIF-UHSQPCAPSA-N
MW527.62 g/mol
LogP6.15
Rot. Bonds6

About methyl (8S,12R)-12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate

methyl (8S,12R)-12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate (PubChem CID 26314729) has the molecular formula C32H33NO6 and a molecular weight of 527.62 g/mol. Its IUPAC name is methyl (8S,12R)-12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S,12R)-12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate
PubChem CID26314729
Molecular FormulaC32H33NO6
Molecular Weight527.62 g/mol
Exact Mass527.23
IUPAC Namemethyl (8S,12R)-12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate
SMILESCCOc1cc([C@H]2C3=C(Nc4ccc5ccccc5c42)[C@@H](C(=O)OC)C(C)(C)CC3=O)ccc1OC(=O)CC
InChIInChI=1S/C32H33NO6/c1-6-25(35)39-23-15-13-19(16-24(23)38-7-2)26-27-20-11-9-8-10-18(20)12-14-21(27)33-30-28(26)22(34)17-32(3,4)29(30)31(36)37-5/h8-16,26,29,33H,6-7,17H2,1-5H3/t26-,29+/m1/s1
InChIKeyLPZBWABDUVMDIF-UHSQPCAPSA-N
XLogP6.15
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate
CID 5300268
methyl (8R,12S)-12-(4-ethoxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate
CID 26314706
[2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate
CID 26314725
[4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-ethoxyphenyl] 2-methylpropanoate
CID 40573434
[2-methoxy-4-[(3R)-1-oxo-3,4-dihydro-2H-benzo[f]quinolin-3-yl]phenyl] propanoate
CID 1261142
(12S)-12-(3-ethoxy-4-hydroxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
CID 7419120
2-[2-ethoxy-4-[(1R)-3-oxo-2,4-dihydro-1H-benzo[f]quinolin-1-yl]phenoxy]acetamide
CID 27279537
(1S)-1-(4-ethoxy-3-methoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 2234146
methyl (4S)-4-[4-(cyclopropanecarbonyloxy)-3-ethoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51399292
12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 177269526
methyl 2-amino-4-(2-ethoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3158964
[2-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-methoxybenzoate
CID 3996936

Frequently Asked Questions

What is the IUPAC name of methyl (8S,12R)-12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate?
The IUPAC name of methyl (8S,12R)-12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate (CID 26314729) is methyl (8S,12R)-12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate.
What is the SMILES notation for methyl (8S,12R)-12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate?
The canonical SMILES for methyl (8S,12R)-12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate is CCOc1cc([C@H]2C3=C(Nc4ccc5ccccc5c42)[C@@H](C(=O)OC)C(C)(C)CC3=O)ccc1OC(=O)CC.
What is the InChIKey of methyl (8S,12R)-12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate?
The InChIKey is LPZBWABDUVMDIF-UHSQPCAPSA-N. The full InChI is InChI=1S/C32H33NO6/c1-6-25(35)39-23-15-13-19(16-24(23)38-7-2)26-27-20-11-9-8-10-18(20)12-14-21(27)33-30-28(26)22(34)17-32(3,4)29(30)31(36)37-5/h8-16,26,29,33H,6-7,17H2,1-5H3/t26-,29+/m1/s1.
What are the key properties of methyl (8S,12R)-12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate?
methyl (8S,12R)-12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate has a molecular weight of 527.62 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,12R)-12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate is sourced from PubChem (CID 26314729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).