(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

C24H26N2O4 — CID 70693370

IUPAC(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
SMILESCCC(C)O[C@@H]1OCc2c(cc3n(c2=O)Cc2cc4ccccc4nc2-3)[C@@]1(O)CC
InChIInChI=1S/C24H26N2O4/c1-4-14(3)30-23-24(28,5-2)18-11-20-21-16(10-15-8-6-7-9-19(15)25-21)12-26(20)22(27)17(18)13-29-23/h6-11,14,23,28H,4-5,12-13H2,1-3H3/t14?,23-,24-/m0/s1
InChIKeyDYXPXIMMCYLCST-KJHGMOOCSA-N
MW406.48 g/mol
LogP3.69
Rot. Bonds4

About (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

(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 (PubChem CID 70693370) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70693370
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(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
SMILESCCC(C)O[C@@H]1OCc2c(cc3n(c2=O)Cc2cc4ccccc4nc2-3)[C@@]1(O)CC
InChIInChI=1S/C24H26N2O4/c1-4-14(3)30-23-24(28,5-2)18-11-20-21-16(10-15-8-6-7-9-19(15)25-21)12-26(20)22(27)17(18)13-29-23/h6-11,14,23,28H,4-5,12-13H2,1-3H3/t14?,23-,24-/m0/s1
InChIKeyDYXPXIMMCYLCST-KJHGMOOCSA-N
XLogP3.69
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(18S,19S)-18-(2-ethoxyethoxy)-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 70695470
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)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2R)-2-methylbutanoate
CID 71197661
(18S,19S)-19-ethyl-18-fluoro-19-hydroxy-10-propan-2-yl-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 72714307
(19S)-19-cyclopropyl-19-ethyl-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 145418842
(19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) (2S)-2-aminopropanoate
CID 174382040
(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
(18R,19S)-19-ethyl-18,19-dihydroxy-16-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 71614079
(19R)-19-ethyl-19-(hydroxymethyl)-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 72941830
sodium (19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-olate
CID 23662404
(19S)-19-aminooxy-19-ethyl-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 70322366

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)O[C@@H]1OCc2c(cc3n(c2=O)Cc2cc4ccccc4nc2-3)[C@@]1(O)CC.
What is the InChIKey of (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?
The InChIKey is DYXPXIMMCYLCST-KJHGMOOCSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-4-14(3)30-23-24(28,5-2)18-11-20-21-16(10-15-8-6-7-9-19(15)25-21)12-26(20)22(27)17(18)13-29-23/h6-11,14,23,28H,4-5,12-13H2,1-3H3/t14?,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 406.48 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70693370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).