(19S)-19-ethyl-7,19-dihydroxy-10-[(2-methylpropan-2-yl)oxymethyl]-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

C26H28N2O5 — CID 167658941

IUPAC(19S)-19-ethyl-7,19-dihydroxy-10-[(2-methylpropan-2-yl)oxymethyl]-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)CCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2COC(C)(C)C
InChIInChI=1S/C26H28N2O5/c1-5-26(32)19-11-21-23-17(12-28(21)24(31)15(19)7-9-22(26)30)18(13-33-25(2,3)4)16-10-14(29)6-8-20(16)27-23/h6,8,10-11,29,32H,5,7,9,12-13H2,1-4H3/t26-/m0/s1
InChIKeyYSYBZJUIGWMYDF-SANMLTNESA-N
MW448.52 g/mol
LogP3.56
Rot. Bonds3

About (19S)-19-ethyl-7,19-dihydroxy-10-[(2-methylpropan-2-yl)oxymethyl]-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-7,19-dihydroxy-10-[(2-methylpropan-2-yl)oxymethyl]-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 167658941) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is (19S)-19-ethyl-7,19-dihydroxy-10-[(2-methylpropan-2-yl)oxymethyl]-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-7,19-dihydroxy-10-[(2-methylpropan-2-yl)oxymethyl]-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 CID167658941
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name(19S)-19-ethyl-7,19-dihydroxy-10-[(2-methylpropan-2-yl)oxymethyl]-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)CCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2COC(C)(C)C
InChIInChI=1S/C26H28N2O5/c1-5-26(32)19-11-21-23-17(12-28(21)24(31)15(19)7-9-22(26)30)18(13-33-25(2,3)4)16-10-14(29)6-8-20(16)27-23/h6,8,10-11,29,32H,5,7,9,12-13H2,1-4H3/t26-/m0/s1
InChIKeyYSYBZJUIGWMYDF-SANMLTNESA-N
XLogP3.56
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (19S)-19-ethyl-7,19-dihydroxy-10-[(2-methylpropan-2-yl)oxymethyl]-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

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

Launch Full Analysis

Related Compounds

(19R)-10,19-diethyl-7,19-dihydroxy-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 159015212
(19S)-7-bromo-10,19-diethyl-19-hydroxy-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 144894531
19-ethyl-19-hydroxy-10-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-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 170407373
(19S)-19-ethyl-10-(213C)ethyl-7,16,19-trihydroxy-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 11742556
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
(19S)-19-ethyl-7,19-dihydroxy-10-[[hydroxy(dimethyl)silyl]methyl]-18-methylidene-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-14-one
CID 165016652
tert-butyl [(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] carbonate;10-ethyl-7,19,19-trihydroxy-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 167551573
(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-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)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-methyl-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;ethane;(19S)-19-ethyl-7,19-dihydroxy-8-methyl-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;19-ethyl-19-hydroxy-7-methyl-8-[(4-methylpiperazin-1-yl)methyl]-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-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-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 167629585
(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
(10,19-diethyl-7-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-19-yl) carbonochloridate
CID 90191282
(19S)-10,19-diethyl-7,19-dihydroxy-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)-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] propanoate;propanoic acid
CID 159441978
(19S)-10,19-diethyl-7-hydroxy-19-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 166974475

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-7,19-dihydroxy-10-[(2-methylpropan-2-yl)oxymethyl]-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-7,19-dihydroxy-10-[(2-methylpropan-2-yl)oxymethyl]-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 167658941) is (19S)-19-ethyl-7,19-dihydroxy-10-[(2-methylpropan-2-yl)oxymethyl]-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-7,19-dihydroxy-10-[(2-methylpropan-2-yl)oxymethyl]-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-7,19-dihydroxy-10-[(2-methylpropan-2-yl)oxymethyl]-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)CCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2COC(C)(C)C.
What is the InChIKey of (19S)-19-ethyl-7,19-dihydroxy-10-[(2-methylpropan-2-yl)oxymethyl]-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 YSYBZJUIGWMYDF-SANMLTNESA-N. The full InChI is InChI=1S/C26H28N2O5/c1-5-26(32)19-11-21-23-17(12-28(21)24(31)15(19)7-9-22(26)30)18(13-33-25(2,3)4)16-10-14(29)6-8-20(16)27-23/h6,8,10-11,29,32H,5,7,9,12-13H2,1-4H3/t26-/m0/s1.
What are the key properties of (19S)-19-ethyl-7,19-dihydroxy-10-[(2-methylpropan-2-yl)oxymethyl]-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-7,19-dihydroxy-10-[(2-methylpropan-2-yl)oxymethyl]-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 448.52 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-7,19-dihydroxy-10-[(2-methylpropan-2-yl)oxymethyl]-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 167658941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).