(4,16,17,18-tetraacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate

C43H45NO13 — CID 72809453

IUPAC(4,16,17,18-tetraacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate
SMILESC=C1C2C(OC(=O)c3ccccc3)C3C4N(C)C5C(OC(C)=O)C3(C1OC(C)=O)C(C2OC(C)=O)C41C(OC(C)=O)C(OC(=O)c2ccccc2)CC(C)(C=O)C51
InChIInChI=1S/C43H45NO13/c1-20-28-31(57-40(51)26-16-12-9-13-17-26)29-35-43-33(41(6,19-45)18-27(37(43)54-23(4)48)56-39(50)25-14-10-8-11-15-25)30(44(35)7)38(55-24(5)49)42(29,36(20)53-22(3)47)34(43)32(28)52-21(2)46/h8-17,19,27-38H,1,18H2,2-7H3
InChIKeyFLSBFMBABBMGJC-UHFFFAOYSA-N
MW783.83 g/mol
LogP3.50
Rot. Bonds9

About (4,16,17,18-tetraacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate

(4,16,17,18-tetraacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate (PubChem CID 72809453) has the molecular formula C43H45NO13 and a molecular weight of 783.83 g/mol. Its IUPAC name is (4,16,17,18-tetraacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate.

Molecular Properties

Compound Name(4,16,17,18-tetraacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate
PubChem CID72809453
Molecular FormulaC43H45NO13
Molecular Weight783.83 g/mol
Exact Mass783.29
IUPAC Name(4,16,17,18-tetraacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate
SMILESC=C1C2C(OC(=O)c3ccccc3)C3C4N(C)C5C(OC(C)=O)C3(C1OC(C)=O)C(C2OC(C)=O)C41C(OC(C)=O)C(OC(=O)c2ccccc2)CC(C)(C=O)C51
InChIInChI=1S/C43H45NO13/c1-20-28-31(57-40(51)26-16-12-9-13-17-26)29-35-43-33(41(6,19-45)18-27(37(43)54-23(4)48)56-39(50)25-14-10-8-11-15-25)30(44(35)7)38(55-24(5)49)42(29,36(20)53-22(3)47)34(43)32(28)52-21(2)46/h8-17,19,27-38H,1,18H2,2-7H3
InChIKeyFLSBFMBABBMGJC-UHFFFAOYSA-N
XLogP3.50
TPSA178.11 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.83
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4,16,17,18-tetraacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate 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

[(1R,2R,3S,4S,5S,7R,8S,9R,11R,12S,13R,14R,17S,18S)-4,18-diacetyloxy-13-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate
CID 163106197
(4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate
CID 14463123
[(1R,2R,3R,4S,5R,6R,7S,8S,9R,11R,12R,13R,14R,17S,18S)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl] benzoate
CID 163086916
[(1R,2S,3R,4S,5R,6R,7S,8S,9S,11S,12R,14R,16S,17S,18S)-4,6,18-triacetyloxy-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate
CID 25210136
(13-acetyloxy-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl) benzoate
CID 14526621
[2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate
CID 163106360
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(1R,2S,3S,5R,8R,9S,11S,13R,14S,16S,17R,18S)-2-acetyloxy-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate
CID 163025038
[(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7-acetyloxy-5-benzoyloxy-2-ethenyl-6,10,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
CID 10919284
[(2S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7-diacetyloxy-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
CID 101239984
[(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate
CID 162924160
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888

Frequently Asked Questions

What is the IUPAC name of (4,16,17,18-tetraacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate?
The IUPAC name of (4,16,17,18-tetraacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate (CID 72809453) is (4,16,17,18-tetraacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate.
What is the SMILES notation for (4,16,17,18-tetraacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate?
The canonical SMILES for (4,16,17,18-tetraacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate is C=C1C2C(OC(=O)c3ccccc3)C3C4N(C)C5C(OC(C)=O)C3(C1OC(C)=O)C(C2OC(C)=O)C41C(OC(C)=O)C(OC(=O)c2ccccc2)CC(C)(C=O)C51.
What is the InChIKey of (4,16,17,18-tetraacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate?
The InChIKey is FLSBFMBABBMGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45NO13/c1-20-28-31(57-40(51)26-16-12-9-13-17-26)29-35-43-33(41(6,19-45)18-27(37(43)54-23(4)48)56-39(50)25-14-10-8-11-15-25)30(44(35)7)38(55-24(5)49)42(29,36(20)53-22(3)47)34(43)32(28)52-21(2)46/h8-17,19,27-38H,1,18H2,2-7H3.
What are the key properties of (4,16,17,18-tetraacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate?
(4,16,17,18-tetraacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate has a molecular weight of 783.83 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4,16,17,18-tetraacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate is sourced from PubChem (CID 72809453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).