[(19S)-19-ethyl-8-isocyano-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-acetyloxybenzoate

C30H21N3O7 — CID 59115887

IUPAC[(19S)-19-ethyl-8-isocyano-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-acetyloxybenzoate
SMILES[C-]#[N+]c1cccc2nc3c(cc12)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C30H21N3O7/c1-4-30(40-28(36)17-7-5-8-19(11-17)39-16(2)34)22-13-25-26-18(12-20-23(31-3)9-6-10-24(20)32-26)14-33(25)27(35)21(22)15-38-29(30)37/h5-13H,4,14-15H2,1-2H3/t30-/m0/s1
InChIKeyFBBAVDOEEJHJEN-PMERELPUSA-N
MW535.51 g/mol
LogP4.42
Rot. Bonds4

About [(19S)-19-ethyl-8-isocyano-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-acetyloxybenzoate

[(19S)-19-ethyl-8-isocyano-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-acetyloxybenzoate (PubChem CID 59115887) has the molecular formula C30H21N3O7 and a molecular weight of 535.51 g/mol. Its IUPAC name is [(19S)-19-ethyl-8-isocyano-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-acetyloxybenzoate.

Molecular Properties

Compound Name[(19S)-19-ethyl-8-isocyano-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-acetyloxybenzoate
PubChem CID59115887
Molecular FormulaC30H21N3O7
Molecular Weight535.51 g/mol
Exact Mass535.14
IUPAC Name[(19S)-19-ethyl-8-isocyano-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-acetyloxybenzoate
SMILES[C-]#[N+]c1cccc2nc3c(cc12)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C30H21N3O7/c1-4-30(40-28(36)17-7-5-8-19(11-17)39-16(2)34)22-13-25-26-18(12-20-23(31-3)9-6-10-24(20)32-26)14-33(25)27(35)21(22)15-38-29(30)37/h5-13H,4,14-15H2,1-2H3/t30-/m0/s1
InChIKeyFBBAVDOEEJHJEN-PMERELPUSA-N
XLogP4.42
TPSA118.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.51
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(19S)-19-ethyl-8-isocyano-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-acetyloxybenzoate 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

[(19S)-19-benzoyloxy-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] benzoate
CID 11284544
[(19S)-19-acetyloxy-10-chloro-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] acetate
CID 101395910
[(19R)-8-amino-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-aminopropanoate
CID 10137768
[(19S)-8-bromo-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-aminoacetate;hydrochloride
CID 126494643
[(19S)-8-amino-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(dimethylamino)acetate
CID 11969928
[(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] acetate
CID 139394810
[(19R)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate
CID 167261096
(19-ethyl-8-isocyanato-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) carbonochloridate
CID 123859951
19-[(Z)-but-2-en-2-yl]oxy-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 155711087
[(19S)-19-ethyl-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] benzoate;tungsten
CID 59954856
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-sulfanylethyl carbonate
CID 148765894
(19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) (2S)-2-aminopropanoate
CID 174382040

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-8-isocyano-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-acetyloxybenzoate?
The IUPAC name of [(19S)-19-ethyl-8-isocyano-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-acetyloxybenzoate (CID 59115887) is [(19S)-19-ethyl-8-isocyano-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-acetyloxybenzoate.
What is the SMILES notation for [(19S)-19-ethyl-8-isocyano-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-acetyloxybenzoate?
The canonical SMILES for [(19S)-19-ethyl-8-isocyano-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-acetyloxybenzoate is [C-]#[N+]c1cccc2nc3c(cc12)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)c1cccc(OC(C)=O)c1.
What is the InChIKey of [(19S)-19-ethyl-8-isocyano-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-acetyloxybenzoate?
The InChIKey is FBBAVDOEEJHJEN-PMERELPUSA-N. The full InChI is InChI=1S/C30H21N3O7/c1-4-30(40-28(36)17-7-5-8-19(11-17)39-16(2)34)22-13-25-26-18(12-20-23(31-3)9-6-10-24(20)32-26)14-33(25)27(35)21(22)15-38-29(30)37/h5-13H,4,14-15H2,1-2H3/t30-/m0/s1.
What are the key properties of [(19S)-19-ethyl-8-isocyano-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-acetyloxybenzoate?
[(19S)-19-ethyl-8-isocyano-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-acetyloxybenzoate has a molecular weight of 535.51 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-19-ethyl-8-isocyano-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-acetyloxybenzoate is sourced from PubChem (CID 59115887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).