(19R,20S)-20-ethyl-19,20-dihydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione

C22H20N2O6 — CID 66572179

IUPAC(19R,20S)-20-ethyl-19,20-dihydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
SMILESCC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@@H]1O)Cc1cc2cc(OC)ccc2nc1-3
InChIInChI=1S/C22H20N2O6/c1-3-22(28)15-8-17-18-12(6-11-7-13(29-2)4-5-16(11)23-18)9-24(17)20(26)14(15)10-30-21(27)19(22)25/h4-8,19,25,28H,3,9-10H2,1-2H3/t19-,22-/m0/s1
InChIKeyALFZSTJIFRGIEH-UGKGYDQZSA-N
MW408.41 g/mol
LogP1.45
Rot. Bonds2

About (19R,20S)-20-ethyl-19,20-dihydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione

(19R,20S)-20-ethyl-19,20-dihydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione (PubChem CID 66572179) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is (19R,20S)-20-ethyl-19,20-dihydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione.

Molecular Properties

Compound Name(19R,20S)-20-ethyl-19,20-dihydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
PubChem CID66572179
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name(19R,20S)-20-ethyl-19,20-dihydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
SMILESCC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@@H]1O)Cc1cc2cc(OC)ccc2nc1-3
InChIInChI=1S/C22H20N2O6/c1-3-22(28)15-8-17-18-12(6-11-7-13(29-2)4-5-16(11)23-18)9-24(17)20(26)14(15)10-30-21(27)19(22)25/h4-8,19,25,28H,3,9-10H2,1-2H3/t19-,22-/m0/s1
InChIKeyALFZSTJIFRGIEH-UGKGYDQZSA-N
XLogP1.45
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (19R,20S)-20-ethyl-19,20-dihydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R,20S)-20-ethyl-19,20-dihydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione?
The IUPAC name of (19R,20S)-20-ethyl-19,20-dihydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione (CID 66572179) is (19R,20S)-20-ethyl-19,20-dihydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione.
What is the SMILES notation for (19R,20S)-20-ethyl-19,20-dihydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione?
The canonical SMILES for (19R,20S)-20-ethyl-19,20-dihydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione is CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@@H]1O)Cc1cc2cc(OC)ccc2nc1-3.
What is the InChIKey of (19R,20S)-20-ethyl-19,20-dihydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione?
The InChIKey is ALFZSTJIFRGIEH-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-3-22(28)15-8-17-18-12(6-11-7-13(29-2)4-5-16(11)23-18)9-24(17)20(26)14(15)10-30-21(27)19(22)25/h4-8,19,25,28H,3,9-10H2,1-2H3/t19-,22-/m0/s1.
What are the key properties of (19R,20S)-20-ethyl-19,20-dihydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione?
(19R,20S)-20-ethyl-19,20-dihydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione has a molecular weight of 408.41 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19R,20S)-20-ethyl-19,20-dihydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione is sourced from PubChem (CID 66572179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).