[(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

C24H19ClN2O7 — CID 101395910

IUPAC[(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
SMILESCC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(C)=O)cc1c2Cl
InChIInChI=1S/C24H19ClN2O7/c1-4-24(34-12(3)29)17-8-19-21-15(9-27(19)22(30)16(17)10-32-23(24)31)20(25)14-7-13(33-11(2)28)5-6-18(14)26-21/h5-8H,4,9-10H2,1-3H3/t24-/m0/s1
InChIKeyRXHBLRSDYLAOPW-DEOSSOPVSA-N
MW482.88 g/mol
LogP3.23
Rot. Bonds3

About [(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

[(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 (PubChem CID 101395910) has the molecular formula C24H19ClN2O7 and a molecular weight of 482.88 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101395910
Molecular FormulaC24H19ClN2O7
Molecular Weight482.88 g/mol
Exact Mass482.09
IUPAC Name[(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
SMILESCC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(C)=O)cc1c2Cl
InChIInChI=1S/C24H19ClN2O7/c1-4-24(34-12(3)29)17-8-19-21-15(9-27(19)22(30)16(17)10-32-23(24)31)20(25)14-7-13(33-11(2)28)5-6-18(14)26-21/h5-8H,4,9-10H2,1-3H3/t24-/m0/s1
InChIKeyRXHBLRSDYLAOPW-DEOSSOPVSA-N
XLogP3.23
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.88
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(7-acetyloxy-19-ethyl-14,18-dioxo-10-trimethylsilyl-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-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 70150956
[(19S)-19-dodecanoyloxy-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(9),5,7,10,15(20)-heptaen-7-yl] dodecanoate
CID 11181807
[7-acetyloxy-10-[ethenyl(dimethyl)silyl]-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-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 70135041
[(19S)-10,19-diethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-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 12071412
(10,19-diethyl-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) carbonochloridate
CID 90191282
[(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
[10,19-diethyl-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropoxy]-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 88912394
[(19S)-10,19-diethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-aminopropanoate
CID 129137901
[(19S)-10,19-diethyl-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] hydrogen carbonate
CID 126663211
[7-acetyloxy-10-[dimethyl(3-methylbutan-2-yl)silyl]-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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 70136765
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(C)=O)cc1c2Cl.
What is the InChIKey of [(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?
The InChIKey is RXHBLRSDYLAOPW-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H19ClN2O7/c1-4-24(34-12(3)29)17-8-19-21-15(9-27(19)22(30)16(17)10-32-23(24)31)20(25)14-7-13(33-11(2)28)5-6-18(14)26-21/h5-8H,4,9-10H2,1-3H3/t24-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 482.88 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101395910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).