(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

C29H24N2O5 — CID 57019363

IUPAC(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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cccc(CCC(=O)c4ccccc4)c3nc2-1
InChIInChI=1S/C29H24N2O5/c1-2-29(35)22-14-23-26-20(15-31(23)27(33)21(22)16-36-28(29)34)13-19-10-6-9-18(25(19)30-26)11-12-24(32)17-7-4-3-5-8-17/h3-10,13-14,35H,2,11-12,15-16H2,1H3/t29-/m0/s1
InChIKeyBIYSHZXGLGMGPC-LJAQVGFWSA-N
MW480.52 g/mol
LogP3.90
Rot. Bonds5

About (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

(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 (PubChem CID 57019363) has the molecular formula C29H24N2O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57019363
Molecular FormulaC29H24N2O5
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC Name(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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cccc(CCC(=O)c4ccccc4)c3nc2-1
InChIInChI=1S/C29H24N2O5/c1-2-29(35)22-14-23-26-20(15-31(23)27(33)21(22)16-36-28(29)34)13-19-10-6-9-18(25(19)30-26)11-12-24(32)17-7-4-3-5-8-17/h3-10,13-14,35H,2,11-12,15-16H2,1H3/t29-/m0/s1
InChIKeyBIYSHZXGLGMGPC-LJAQVGFWSA-N
XLogP3.90
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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-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
2-(8-amino-19-ethyl-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-5-yl)acetic acid
CID 174370008
(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-19-hydroxy-7-(3-oxobutyl)-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 56980976
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;2H-tetrazole
CID 174529130
8-bromo-19-ethyl-19-hydroxy-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 15589451
[(19S)-19-ethyl-19-hydroxy-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] hydrogen carbonate
CID 170426266
(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
7,19-diethyl-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;hydrochloride
CID 174832043

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cccc(CCC(=O)c4ccccc4)c3nc2-1.
What is the InChIKey of (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?
The InChIKey is BIYSHZXGLGMGPC-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H24N2O5/c1-2-29(35)22-14-23-26-20(15-31(23)27(33)21(22)16-36-28(29)34)13-19-10-6-9-18(25(19)30-26)11-12-24(32)17-7-4-3-5-8-17/h3-10,13-14,35H,2,11-12,15-16H2,1H3/t29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.52 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57019363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).