(19S)-5,19-diethyl-19-hydroxy-21-[(2-methylpropan-2-yl)oxy]-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)-heptaene-14,18-dione

C26H28N2O5 — CID 139993401

IUPAC(19S)-5,19-diethyl-19-hydroxy-21-[(2-methylpropan-2-yl)oxy]-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)-heptaene-14,18-dione
SMILESCCc1cccc2cc3c(nc12)-c1c(OC(C)(C)C)c2c(c(=O)n1C3)COC(=O)[C@]2(O)CC
InChIInChI=1S/C26H28N2O5/c1-6-14-9-8-10-15-11-16-12-28-21(20(16)27-19(14)15)22(33-25(3,4)5)18-17(23(28)29)13-32-24(30)26(18,31)7-2/h8-11,31H,6-7,12-13H2,1-5H3/t26-/m0/s1
InChIKeyJPAGEYWOTFJRNP-SANMLTNESA-N
MW448.52 g/mol
LogP3.82
Rot. Bonds3

About (19S)-5,19-diethyl-19-hydroxy-21-[(2-methylpropan-2-yl)oxy]-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)-heptaene-14,18-dione

(19S)-5,19-diethyl-19-hydroxy-21-[(2-methylpropan-2-yl)oxy]-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)-heptaene-14,18-dione (PubChem CID 139993401) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is (19S)-5,19-diethyl-19-hydroxy-21-[(2-methylpropan-2-yl)oxy]-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)-heptaene-14,18-dione.

Molecular Properties

Compound Name(19S)-5,19-diethyl-19-hydroxy-21-[(2-methylpropan-2-yl)oxy]-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)-heptaene-14,18-dione
PubChem CID139993401
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name(19S)-5,19-diethyl-19-hydroxy-21-[(2-methylpropan-2-yl)oxy]-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)-heptaene-14,18-dione
SMILESCCc1cccc2cc3c(nc12)-c1c(OC(C)(C)C)c2c(c(=O)n1C3)COC(=O)[C@]2(O)CC
InChIInChI=1S/C26H28N2O5/c1-6-14-9-8-10-15-11-16-12-28-21(20(16)27-19(14)15)22(33-25(3,4)5)18-17(23(28)29)13-32-24(30)26(18,31)7-2/h8-11,31H,6-7,12-13H2,1-5H3/t26-/m0/s1
InChIKeyJPAGEYWOTFJRNP-SANMLTNESA-N
XLogP3.82
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (19S)-5,19-diethyl-19-hydroxy-21-[(2-methylpropan-2-yl)oxy]-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)-heptaene-14,18-dione with MolForge

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Related Compounds

(19S)-21-chloro-19-ethyl-19-hydroxy-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 6711820
(19S)-19-ethyl-19-hydroxy-5-(3-oxo-3-phenylpropyl)-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)-heptaene-14,18-dione
CID 57019363
(19S)-5-[diethyl(methyl)silyl]-19-ethyl-19-hydroxy-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)-heptaene-14,18-dione
CID 12966897
(19S)-19-ethyl-19-hydroxy-8-(trimethylsilylmethyl)-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 57253747
(19S)-19-ethyl-5-[fluoromethyl(dimethyl)silyl]-19-hydroxy-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)-heptaene-14,18-dione
CID 139893634
(19S)-19-ethyl-19-hydroxy-5-nitro-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)-heptaene-14,18-dione
CID 11014705
(19S)-19-ethyl-19-hydroxy-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;propanoic acid
CID 67096558
ethane;19-ethyl-19-hydroxy-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;sulfanol
CID 143616490
(19S)-8-tert-butyl-19-ethyl-19-hydroxy-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 121459583
sodium;19-ethyl-19-hydroxy-8-methoxy-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;chloride
CID 174754415
15-ethyl-15-hydroxy-21-methyl-17-oxa-3,21-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19)-heptaene-16,20-dione
CID 10690008
[(19S)-5,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl] 4-methylpiperazine-1-carboxylate
CID 164910052

Frequently Asked Questions

What is the IUPAC name of (19S)-5,19-diethyl-19-hydroxy-21-[(2-methylpropan-2-yl)oxy]-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)-heptaene-14,18-dione?
The IUPAC name of (19S)-5,19-diethyl-19-hydroxy-21-[(2-methylpropan-2-yl)oxy]-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)-heptaene-14,18-dione (CID 139993401) is (19S)-5,19-diethyl-19-hydroxy-21-[(2-methylpropan-2-yl)oxy]-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)-heptaene-14,18-dione.
What is the SMILES notation for (19S)-5,19-diethyl-19-hydroxy-21-[(2-methylpropan-2-yl)oxy]-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)-heptaene-14,18-dione?
The canonical SMILES for (19S)-5,19-diethyl-19-hydroxy-21-[(2-methylpropan-2-yl)oxy]-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)-heptaene-14,18-dione is CCc1cccc2cc3c(nc12)-c1c(OC(C)(C)C)c2c(c(=O)n1C3)COC(=O)[C@]2(O)CC.
What is the InChIKey of (19S)-5,19-diethyl-19-hydroxy-21-[(2-methylpropan-2-yl)oxy]-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)-heptaene-14,18-dione?
The InChIKey is JPAGEYWOTFJRNP-SANMLTNESA-N. The full InChI is InChI=1S/C26H28N2O5/c1-6-14-9-8-10-15-11-16-12-28-21(20(16)27-19(14)15)22(33-25(3,4)5)18-17(23(28)29)13-32-24(30)26(18,31)7-2/h8-11,31H,6-7,12-13H2,1-5H3/t26-/m0/s1.
What are the key properties of (19S)-5,19-diethyl-19-hydroxy-21-[(2-methylpropan-2-yl)oxy]-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)-heptaene-14,18-dione?
(19S)-5,19-diethyl-19-hydroxy-21-[(2-methylpropan-2-yl)oxy]-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)-heptaene-14,18-dione has a molecular weight of 448.52 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-5,19-diethyl-19-hydroxy-21-[(2-methylpropan-2-yl)oxy]-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)-heptaene-14,18-dione is sourced from PubChem (CID 139993401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).