(19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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

C23H22N2O4 — CID 54005453

IUPAC(19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)c(C)c1c2C
InChIInChI=1S/C23H22N2O4/c1-5-23(28)16-8-18-20-14(9-25(18)21(26)15(16)10-29-22(23)27)13(4)19-12(3)11(2)6-7-17(19)24-20/h6-8,28H,5,9-10H2,1-4H3/t23-/m0/s1
InChIKeyKOODPPLLSWUPTM-QHCPKHFHSA-N
MW390.44 g/mol
LogP3.00
Rot. Bonds1

About (19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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

(19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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 (PubChem CID 54005453) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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.

Molecular Properties

Compound Name(19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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
PubChem CID54005453
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name(19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)c(C)c1c2C
InChIInChI=1S/C23H22N2O4/c1-5-23(28)16-8-18-20-14(9-25(18)21(26)15(16)10-29-22(23)27)13(4)19-12(3)11(2)6-7-17(19)24-20/h6-8,28H,5,9-10H2,1-4H3/t23-/m0/s1
InChIKeyKOODPPLLSWUPTM-QHCPKHFHSA-N
XLogP3.00
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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 with MolForge

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Related Compounds

19-ethyl-19-hydroxy-8,10-dimethyl-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 10429595
(19S)-10-(aminomethyl)-19-ethyl-8-fluoro-19-hydroxy-7-methyl-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 172570658
(19S)-10-(chloromethyl)-19-ethyl-8-fluoro-19-hydroxy-7-methyl-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 172570675
(19S)-19-ethyl-19-hydroxy-7-methoxy-10-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 57181553
5-ethyl-5-hydroxy-14-methyl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 19608474
19-[(E)-3-aminoprop-1-enyl]-10-ethyl-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione
CID 15045585
8-chloro-10,19-diethyl-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 76510529
(10S)-10-ethyl-10-hydroxy-8,22-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 10023268
(10S)-10-ethyl-10-hydroxy-19-propan-2-yloxy-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,22-octaene-5,9-dione
CID 172514888
19-(aminomethyl)-10-ethyl-10-hydroxy-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione
CID 15045597
[(19S)-10,19-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(9),5,7,10,15(20)-heptaen-7-yl]boronic acid
CID 77107945
(19S)-7-bromo-10-butyl-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 57310373

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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?
The IUPAC name of (19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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 54005453) is (19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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.
What is the SMILES notation for (19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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?
The canonical SMILES for (19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)c(C)c1c2C.
What is the InChIKey of (19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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?
The InChIKey is KOODPPLLSWUPTM-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-5-23(28)16-8-18-20-14(9-25(18)21(26)15(16)10-29-22(23)27)13(4)19-12(3)11(2)6-7-17(19)24-20/h6-8,28H,5,9-10H2,1-4H3/t23-/m0/s1.
What are the key properties of (19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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?
(19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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 has a molecular weight of 390.44 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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 is sourced from PubChem (CID 54005453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).