(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

C22H20N2O6 — CID 11742556

IUPAC(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
SMILESCC[C@@]1(O)C(=O)OC(O)c2c1cc1n(c2=O)Cc2c-1n[13c]1[13cH][13cH][13c](O)[13cH][13c]1c2C[13CH3]
InChIInChI=1S/C22H20N2O6/c1-3-11-12-7-10(25)5-6-15(12)23-18-13(11)9-24-16(18)8-14-17(19(24)26)20(27)30-21(28)22(14,29)4-2/h5-8,20,25,27,29H,3-4,9H2,1-2H3/t20?,22-/m0/s1/i1+1,5+1,6+1,7+1,10+1,12+1,15+1
InChIKeyPAPNBDOZIKONPH-LAUFOUPMSA-N
MW415.36 g/mol
LogP1.84
Rot. Bonds2

About (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

(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 (PubChem CID 11742556) has the molecular formula C22H20N2O6 and a molecular weight of 415.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11742556
Molecular FormulaC22H20N2O6
Molecular Weight415.36 g/mol
Exact Mass415.16
IUPAC Name(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
SMILESCC[C@@]1(O)C(=O)OC(O)c2c1cc1n(c2=O)Cc2c-1n[13c]1[13cH][13cH][13c](O)[13cH][13c]1c2C[13CH3]
InChIInChI=1S/C22H20N2O6/c1-3-11-12-7-10(25)5-6-15(12)23-18-13(11)9-24-16(18)8-14-17(19(24)26)20(27)30-21(28)22(14,29)4-2/h5-8,20,25,27,29H,3-4,9H2,1-2H3/t20?,22-/m0/s1/i1+1,5+1,6+1,7+1,10+1,12+1,15+1
InChIKeyPAPNBDOZIKONPH-LAUFOUPMSA-N
XLogP1.84
TPSA121.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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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)-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
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-10-(113C)ethyl-16,19-dihydroxy-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] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 10258163
(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-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)-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
(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
(19S)-7-[[(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]peroxy]-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 155779325
(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-19-hydroxy-7-phosphanyloxy-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 155483007
(19S)-10,19-diethyl-19-hydroxy-7-methoxy-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 11133259

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]1(O)C(=O)OC(O)c2c1cc1n(c2=O)Cc2c-1n[13c]1[13cH][13cH][13c](O)[13cH][13c]1c2C[13CH3].
What is the InChIKey of (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?
The InChIKey is PAPNBDOZIKONPH-LAUFOUPMSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-3-11-12-7-10(25)5-6-15(12)23-18-13(11)9-24-16(18)8-14-17(19(24)26)20(27)30-21(28)22(14,29)4-2/h5-8,20,25,27,29H,3-4,9H2,1-2H3/t20?,22-/m0/s1/i1+1,5+1,6+1,7+1,10+1,12+1,15+1.
What are the key properties of (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?
(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 has a molecular weight of 415.36 g/mol, XLogP of 1.84, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11742556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).