(19S)-19-ethyl-19-hydroxy-5,6,7,8,10-pentamethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione

C25H28N2O4 — CID 59876161

IUPAC(19S)-19-ethyl-19-hydroxy-5,6,7,8,10-pentamethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)OCC2C(=O)N3Cc4c(nc5c(C)c(C)c(C)c(C)c5c4C)C3=CC21
InChIInChI=1S/C25H28N2O4/c1-7-25(30)18-8-19-22-16(9-27(19)23(28)17(18)10-31-24(25)29)15(6)20-13(4)11(2)12(3)14(5)21(20)26-22/h8,17-18,30H,7,9-10H2,1-6H3/t17?,18?,25-/m0/s1
InChIKeyFKTIXBJRZMAZDI-KRFIBBNCSA-N
MW420.51 g/mol
LogP3.40
Rot. Bonds1

About (19S)-19-ethyl-19-hydroxy-5,6,7,8,10-pentamethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione

(19S)-19-ethyl-19-hydroxy-5,6,7,8,10-pentamethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione (PubChem CID 59876161) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (19S)-19-ethyl-19-hydroxy-5,6,7,8,10-pentamethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione.

Molecular Properties

Compound Name(19S)-19-ethyl-19-hydroxy-5,6,7,8,10-pentamethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione
PubChem CID59876161
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(19S)-19-ethyl-19-hydroxy-5,6,7,8,10-pentamethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)OCC2C(=O)N3Cc4c(nc5c(C)c(C)c(C)c(C)c5c4C)C3=CC21
InChIInChI=1S/C25H28N2O4/c1-7-25(30)18-8-19-22-16(9-27(19)23(28)17(18)10-31-24(25)29)15(6)20-13(4)11(2)12(3)14(5)21(20)26-22/h8,17-18,30H,7,9-10H2,1-6H3/t17?,18?,25-/m0/s1
InChIKeyFKTIXBJRZMAZDI-KRFIBBNCSA-N
XLogP3.40
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (19S)-19-ethyl-19-hydroxy-5,6,7,8,10-pentamethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione 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

N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,12,14,16,18,20(24)-hexaen-23-yl]acetamide
CID 177261486
[(19S)-10,19-diethyl-19-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-hexaen-7-yl] 1-benzhydrylpyrrolidine-2-carboxylate
CID 167031141
[(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-hexaen-19-yl] 2-aminopropanoate
CID 59032616
(19S)-19-(3-amino-2-oxopropyl)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione
CID 144818552
[(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-hexaen-19-yl] 2-[[(2S)-3-methylbutan-2-yl]amino]acetate
CID 167271387
[(19S)-19-methyl-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-hexaen-19-yl] 2-aminoacetate
CID 163977305
(19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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)-heptaene-14,18-dione
CID 54005453
5-ethyl-5,6-dihydroxy-1,3-dioxepane-4,7-dione
CID 89373829
(19S)-10-[1-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-5,6,7,8-tetramethyl-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 170410991
19-ethyl-19-hydroxy-8,10-dimethyl-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 10429595
5-ethyl-5-hydroxy-14-methyl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 19608474
(6R,7E,17S)-5-(fluoromethyl)-17-hydroxy-8-methyl-7-propylidene-15-oxa-3,11-diazapentacyclo[9.8.0.02,9.04,6.013,18]nonadeca-1(19),2,4,8-tetraene-12,16-dione
CID 170288067

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-19-hydroxy-5,6,7,8,10-pentamethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione?
The IUPAC name of (19S)-19-ethyl-19-hydroxy-5,6,7,8,10-pentamethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione (CID 59876161) is (19S)-19-ethyl-19-hydroxy-5,6,7,8,10-pentamethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione.
What is the SMILES notation for (19S)-19-ethyl-19-hydroxy-5,6,7,8,10-pentamethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione?
The canonical SMILES for (19S)-19-ethyl-19-hydroxy-5,6,7,8,10-pentamethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione is CC[C@@]1(O)C(=O)OCC2C(=O)N3Cc4c(nc5c(C)c(C)c(C)c(C)c5c4C)C3=CC21.
What is the InChIKey of (19S)-19-ethyl-19-hydroxy-5,6,7,8,10-pentamethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione?
The InChIKey is FKTIXBJRZMAZDI-KRFIBBNCSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-7-25(30)18-8-19-22-16(9-27(19)23(28)17(18)10-31-24(25)29)15(6)20-13(4)11(2)12(3)14(5)21(20)26-22/h8,17-18,30H,7,9-10H2,1-6H3/t17?,18?,25-/m0/s1.
What are the key properties of (19S)-19-ethyl-19-hydroxy-5,6,7,8,10-pentamethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione?
(19S)-19-ethyl-19-hydroxy-5,6,7,8,10-pentamethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione has a molecular weight of 420.51 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-19-hydroxy-5,6,7,8,10-pentamethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione is sourced from PubChem (CID 59876161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).