(6R,10S,21S)-21-ethyl-21-hydroxy-9,11,23-trioxa-16,27-diazaheptacyclo[15.11.0.03,15.04,12.06,10.018,27.020,25]octacosa-1,3(15),4(12),13,16,18,20(25)-heptaene-22,26-dione

C25H22N2O6 — CID 118719739

IUPAC(6R,10S,21S)-21-ethyl-21-hydroxy-9,11,23-trioxa-16,27-diazaheptacyclo[15.11.0.03,15.04,12.06,10.018,27.020,25]octacosa-1,3(15),4(12),13,16,18,20(25)-heptaene-22,26-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)O[C@@H]1OCC[C@H]1C4
InChIInChI=1S/C25H22N2O6/c1-2-25(30)17-9-19-21-13(10-27(19)22(28)16(17)11-32-24(25)29)8-14-15-7-12-5-6-31-23(12)33-20(15)4-3-18(14)26-21/h3-4,8-9,12,23,30H,2,5-7,10-11H2,1H3/t12-,23-,25-/m0/s1
InChIKeyLRFKPDJLWALADZ-CNYPQHIFSA-N
MW446.46 g/mol
LogP2.38
Rot. Bonds1

About (6R,10S,21S)-21-ethyl-21-hydroxy-9,11,23-trioxa-16,27-diazaheptacyclo[15.11.0.03,15.04,12.06,10.018,27.020,25]octacosa-1,3(15),4(12),13,16,18,20(25)-heptaene-22,26-dione

(6R,10S,21S)-21-ethyl-21-hydroxy-9,11,23-trioxa-16,27-diazaheptacyclo[15.11.0.03,15.04,12.06,10.018,27.020,25]octacosa-1,3(15),4(12),13,16,18,20(25)-heptaene-22,26-dione (PubChem CID 118719739) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is (6R,10S,21S)-21-ethyl-21-hydroxy-9,11,23-trioxa-16,27-diazaheptacyclo[15.11.0.03,15.04,12.06,10.018,27.020,25]octacosa-1,3(15),4(12),13,16,18,20(25)-heptaene-22,26-dione.

Molecular Properties

Compound Name(6R,10S,21S)-21-ethyl-21-hydroxy-9,11,23-trioxa-16,27-diazaheptacyclo[15.11.0.03,15.04,12.06,10.018,27.020,25]octacosa-1,3(15),4(12),13,16,18,20(25)-heptaene-22,26-dione
PubChem CID118719739
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name(6R,10S,21S)-21-ethyl-21-hydroxy-9,11,23-trioxa-16,27-diazaheptacyclo[15.11.0.03,15.04,12.06,10.018,27.020,25]octacosa-1,3(15),4(12),13,16,18,20(25)-heptaene-22,26-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)O[C@@H]1OCC[C@H]1C4
InChIInChI=1S/C25H22N2O6/c1-2-25(30)17-9-19-21-13(10-27(19)22(28)16(17)11-32-24(25)29)8-14-15-7-12-5-6-31-23(12)33-20(15)4-3-18(14)26-21/h3-4,8-9,12,23,30H,2,5-7,10-11H2,1H3/t12-,23-,25-/m0/s1
InChIKeyLRFKPDJLWALADZ-CNYPQHIFSA-N
XLogP2.38
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6R,10S,21S)-21-ethyl-21-hydroxy-9,11,23-trioxa-16,27-diazaheptacyclo[15.11.0.03,15.04,12.06,10.018,27.020,25]octacosa-1,3(15),4(12),13,16,18,20(25)-heptaene-22,26-dione with MolForge

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Related Compounds

(5S)-5-ethyl-5-hydroxy-18-(morpholin-4-ylmethyl)-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaene-6,10-dione;hydrate;dihydrochloride
CID 70295914
(18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3(12),4(9),10,13,15,17(22)-heptaene-19,23-dione
CID 44560840
7-[(dimethylamino)methyl]-19-ethyl-8,19-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
CID 135939737
(19S)-19-ethyl-7,19-dihydroxy-8-[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 162165259
(19S)-8-(aminomethyl)-19-ethyl-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
CID 56602815
(5S)-5-ethyl-5-hydroxy-7,19-dioxa-11,18,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),17,21-octaene-6,10-dione
CID 141463944
8-bromo-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 15589451
(19S)-8-tert-butyl-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
CID 121459583
19-ethyl-8-[[ethyl(methyl)amino]methyl]-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
CID 72574185
(19S)-8-[[4-(dimethylamino)piperidin-1-yl]methyl]-19-ethyl-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
CID 170079075
(19S)-8-[2-(dimethylamino)ethyl]-19-ethyl-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
CID 67767936
(19S)-19-ethyl-19-hydroxy-8-(trimethylsilylmethyl)-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 57253747

Frequently Asked Questions

What is the IUPAC name of (6R,10S,21S)-21-ethyl-21-hydroxy-9,11,23-trioxa-16,27-diazaheptacyclo[15.11.0.03,15.04,12.06,10.018,27.020,25]octacosa-1,3(15),4(12),13,16,18,20(25)-heptaene-22,26-dione?
The IUPAC name of (6R,10S,21S)-21-ethyl-21-hydroxy-9,11,23-trioxa-16,27-diazaheptacyclo[15.11.0.03,15.04,12.06,10.018,27.020,25]octacosa-1,3(15),4(12),13,16,18,20(25)-heptaene-22,26-dione (CID 118719739) is (6R,10S,21S)-21-ethyl-21-hydroxy-9,11,23-trioxa-16,27-diazaheptacyclo[15.11.0.03,15.04,12.06,10.018,27.020,25]octacosa-1,3(15),4(12),13,16,18,20(25)-heptaene-22,26-dione.
What is the SMILES notation for (6R,10S,21S)-21-ethyl-21-hydroxy-9,11,23-trioxa-16,27-diazaheptacyclo[15.11.0.03,15.04,12.06,10.018,27.020,25]octacosa-1,3(15),4(12),13,16,18,20(25)-heptaene-22,26-dione?
The canonical SMILES for (6R,10S,21S)-21-ethyl-21-hydroxy-9,11,23-trioxa-16,27-diazaheptacyclo[15.11.0.03,15.04,12.06,10.018,27.020,25]octacosa-1,3(15),4(12),13,16,18,20(25)-heptaene-22,26-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)O[C@@H]1OCC[C@H]1C4.
What is the InChIKey of (6R,10S,21S)-21-ethyl-21-hydroxy-9,11,23-trioxa-16,27-diazaheptacyclo[15.11.0.03,15.04,12.06,10.018,27.020,25]octacosa-1,3(15),4(12),13,16,18,20(25)-heptaene-22,26-dione?
The InChIKey is LRFKPDJLWALADZ-CNYPQHIFSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-2-25(30)17-9-19-21-13(10-27(19)22(28)16(17)11-32-24(25)29)8-14-15-7-12-5-6-31-23(12)33-20(15)4-3-18(14)26-21/h3-4,8-9,12,23,30H,2,5-7,10-11H2,1H3/t12-,23-,25-/m0/s1.
What are the key properties of (6R,10S,21S)-21-ethyl-21-hydroxy-9,11,23-trioxa-16,27-diazaheptacyclo[15.11.0.03,15.04,12.06,10.018,27.020,25]octacosa-1,3(15),4(12),13,16,18,20(25)-heptaene-22,26-dione?
(6R,10S,21S)-21-ethyl-21-hydroxy-9,11,23-trioxa-16,27-diazaheptacyclo[15.11.0.03,15.04,12.06,10.018,27.020,25]octacosa-1,3(15),4(12),13,16,18,20(25)-heptaene-22,26-dione has a molecular weight of 446.46 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,10S,21S)-21-ethyl-21-hydroxy-9,11,23-trioxa-16,27-diazaheptacyclo[15.11.0.03,15.04,12.06,10.018,27.020,25]octacosa-1,3(15),4(12),13,16,18,20(25)-heptaene-22,26-dione is sourced from PubChem (CID 118719739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).