(19S)-19-ethyl-7,19-dihydroxy-12-(hydroxyamino)-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

C20H17N3O6 — CID 57089621

IUPAC(19S)-19-ethyl-7,19-dihydroxy-12-(hydroxyamino)-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)C(NO)c2cc3cc(O)ccc3nc2-1
InChIInChI=1S/C20H17N3O6/c1-2-20(27)13-7-15-16-11(6-9-5-10(24)3-4-14(9)21-16)17(22-28)23(15)18(25)12(13)8-29-19(20)26/h3-7,17,22,24,27-28H,2,8H2,1H3/t17?,20-/m0/s1
InChIKeyMKQRSRFDFDZESX-OZBJMMHXSA-N
MW395.37 g/mol
LogP1.26
Rot. Bonds2

About (19S)-19-ethyl-7,19-dihydroxy-12-(hydroxyamino)-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-7,19-dihydroxy-12-(hydroxyamino)-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 57089621) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is (19S)-19-ethyl-7,19-dihydroxy-12-(hydroxyamino)-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-7,19-dihydroxy-12-(hydroxyamino)-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 CID57089621
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name(19S)-19-ethyl-7,19-dihydroxy-12-(hydroxyamino)-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)C(NO)c2cc3cc(O)ccc3nc2-1
InChIInChI=1S/C20H17N3O6/c1-2-20(27)13-7-15-16-11(6-9-5-10(24)3-4-14(9)21-16)17(22-28)23(15)18(25)12(13)8-29-19(20)26/h3-7,17,22,24,27-28H,2,8H2,1H3/t17?,20-/m0/s1
InChIKeyMKQRSRFDFDZESX-OZBJMMHXSA-N
XLogP1.26
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (19S)-19-ethyl-7,19-dihydroxy-12-(hydroxyamino)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(19S)-19-ethyl-7,19-dihydroxy-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-12-yl]acetic acid
CID 15489230
(12S,19S)-19-ethyl-12,19-dihydroxy-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 162984739
N-[(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),2,4,6,8,10,15(20)-heptaen-12-yl]-2-phenylacetamide
CID 53310085
methyl 2-[(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),2,4,6,8,10,15(20)-heptaen-12-yl]acetate
CID 15489222
(19S)-19-ethyl-19-hydroxy-12-(2-hydroxyethoxy)-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 23631031
19-ethyl-19-hydroxy-12-(2-hydroxyethoxy)-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 68555634
(12R,19S)-8-[(dimethylamino)methyl]-19-ethyl-7,12,19-trihydroxy-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 10203444
(19S)-19-ethyl-12,19-dihydroxy-8-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 11269837
(12S,19S)-7-[(dimethylamino)methyl]-19-ethyl-12-(2-fluoroethoxy)-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 87925231
(19S)-19-ethyl-7,19-dihydroxy-10-[hydroxy(dimethyl)silyl]-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 140887209
19-ethyl-7,19-dihydroxy-10-(2-trimethylsilylethyl)-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 20730259
19-ethyl-19-hydroxy-12-methyl-14,18-dioxo-7-(trimethylazaniumyl)-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-8-olate
CID 24877143

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-7,19-dihydroxy-12-(hydroxyamino)-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-7,19-dihydroxy-12-(hydroxyamino)-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 57089621) is (19S)-19-ethyl-7,19-dihydroxy-12-(hydroxyamino)-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-7,19-dihydroxy-12-(hydroxyamino)-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-7,19-dihydroxy-12-(hydroxyamino)-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)C(NO)c2cc3cc(O)ccc3nc2-1.
What is the InChIKey of (19S)-19-ethyl-7,19-dihydroxy-12-(hydroxyamino)-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 MKQRSRFDFDZESX-OZBJMMHXSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-2-20(27)13-7-15-16-11(6-9-5-10(24)3-4-14(9)21-16)17(22-28)23(15)18(25)12(13)8-29-19(20)26/h3-7,17,22,24,27-28H,2,8H2,1H3/t17?,20-/m0/s1.
What are the key properties of (19S)-19-ethyl-7,19-dihydroxy-12-(hydroxyamino)-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-7,19-dihydroxy-12-(hydroxyamino)-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 395.37 g/mol, XLogP of 1.26, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-7,19-dihydroxy-12-(hydroxyamino)-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 57089621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).