[(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate

C23H20N2O7 — CID 70673741

IUPAC[(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate
SMILESCC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@@H]1OC(C)=O)Cc1cc2cc(O)ccc2nc1-3
InChIInChI=1S/C23H20N2O7/c1-3-23(30)16-8-18-19-13(6-12-7-14(27)4-5-17(12)24-19)9-25(18)21(28)15(16)10-31-22(29)20(23)32-11(2)26/h4-8,20,27,30H,3,9-10H2,1-2H3/t20-,23-/m0/s1
InChIKeyYSCCNXHKOJAFOD-REWPJTCUSA-N
MW436.42 g/mol
LogP1.72
Rot. Bonds2

About [(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate

[(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate (PubChem CID 70673741) has the molecular formula C23H20N2O7 and a molecular weight of 436.42 g/mol. Its IUPAC name is [(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate.

Molecular Properties

Compound Name[(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate
PubChem CID70673741
Molecular FormulaC23H20N2O7
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name[(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate
SMILESCC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@@H]1OC(C)=O)Cc1cc2cc(O)ccc2nc1-3
InChIInChI=1S/C23H20N2O7/c1-3-23(30)16-8-18-19-13(6-12-7-14(27)4-5-17(12)24-19)9-25(18)21(28)15(16)10-31-22(29)20(23)32-11(2)26/h4-8,20,27,30H,3,9-10H2,1-2H3/t20-,23-/m0/s1
InChIKeyYSCCNXHKOJAFOD-REWPJTCUSA-N
XLogP1.72
TPSA127.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate with MolForge

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Related Compounds

19-ethyl-7-hydroxy-19-methyl-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 143485013
5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione
CID 10450406
(19-ethyl-7-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-19-yl) 2-aminopropanoate
CID 123382119
[(19S)-19-ethyl-7-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-19-yl] pentanoate
CID 118246578
ethyl-(7-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-19-yl)phosphinous acid
CID 176554330
(18S,19S)-19-ethyl-19-hydroxy-18-methoxy-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-14-one
CID 70684840
(19-ethyl-7-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-19-yl) 2-amino-2-[butyl(dimethyl)silyl]acetate
CID 70134864
[(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)-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
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
(18S,19S)-18-butan-2-yloxy-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)-heptaen-14-one
CID 70693370
(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

Frequently Asked Questions

What is the IUPAC name of [(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate?
The IUPAC name of [(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate (CID 70673741) is [(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate.
What is the SMILES notation for [(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate?
The canonical SMILES for [(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate is CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@@H]1OC(C)=O)Cc1cc2cc(O)ccc2nc1-3.
What is the InChIKey of [(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate?
The InChIKey is YSCCNXHKOJAFOD-REWPJTCUSA-N. The full InChI is InChI=1S/C23H20N2O7/c1-3-23(30)16-8-18-19-13(6-12-7-14(27)4-5-17(12)24-19)9-25(18)21(28)15(16)10-31-22(29)20(23)32-11(2)26/h4-8,20,27,30H,3,9-10H2,1-2H3/t20-,23-/m0/s1.
What are the key properties of [(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate?
[(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate has a molecular weight of 436.42 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate is sourced from PubChem (CID 70673741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).