methyl 11-acetyloxy-12-ethyl-14-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate

C24H30N2O6 — CID 163058107

IUPACmethyl 11-acetyloxy-12-ethyl-14-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
SMILESCCC12C3OC(C(=O)OC)(C4N(C)c5ccccc5C45CCN(CC3O)C51)C2OC(C)=O
InChIInChI=1S/C24H30N2O6/c1-5-22-17-16(28)12-26-11-10-23(18(22)26)14-8-6-7-9-15(14)25(3)19(23)24(32-17,21(29)30-4)20(22)31-13(2)27/h6-9,16-20,28H,5,10-12H2,1-4H3
InChIKeyGUGWEFILCHULQR-UHFFFAOYSA-N
MW442.51 g/mol
LogP0.84
Rot. Bonds3

About methyl 11-acetyloxy-12-ethyl-14-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate

methyl 11-acetyloxy-12-ethyl-14-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate (PubChem CID 163058107) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is methyl 11-acetyloxy-12-ethyl-14-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate.

Molecular Properties

Compound Namemethyl 11-acetyloxy-12-ethyl-14-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
PubChem CID163058107
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Namemethyl 11-acetyloxy-12-ethyl-14-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
SMILESCCC12C3OC(C(=O)OC)(C4N(C)c5ccccc5C45CCN(CC3O)C51)C2OC(C)=O
InChIInChI=1S/C24H30N2O6/c1-5-22-17-16(28)12-26-11-10-23(18(22)26)14-8-6-7-9-15(14)25(3)19(23)24(32-17,21(29)30-4)20(22)31-13(2)27/h6-9,16-20,28H,5,10-12H2,1-4H3
InChIKeyGUGWEFILCHULQR-UHFFFAOYSA-N
XLogP0.84
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 11-acetyloxy-12-ethyl-14-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate with MolForge

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Related Compounds

methyl (1R,9R,10S,11S,12R,13R,19R)-12-ethyl-11-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 162873025
methyl (1R,9R,10S,11R,12R,14R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-14-iodo-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
CID 139114739
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 159343834
methyl (1R,10S,12R)-11-acetyloxy-10-amino-12-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 143061123
methyl (1R,9R,10S,11R,12S,20S)-11-acetyloxy-12-ethyl-4-[(12S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate
CID 162345482
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;hydrochloride
CID 20831630
methyl (1R,9R,11R,12R,13R,15S,20R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate
CID 86344798
[(9R,11R,12R,19R)-12-ethyl-10-(ethylcarbamoyl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 70928586
methyl (1S,9S,10R,11R,12R,19S)-11-acetyloxy-12-butyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 124723333
[(1R,9R,10S,11R,12R)-10-[(cyclopropanecarbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 59315643
methyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 135028118
methyl (1S,9S,10R,11S,12R,19R)-11-acetyloxy-4-bromo-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
CID 124765931

Frequently Asked Questions

What is the IUPAC name of methyl 11-acetyloxy-12-ethyl-14-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate?
The IUPAC name of methyl 11-acetyloxy-12-ethyl-14-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate (CID 163058107) is methyl 11-acetyloxy-12-ethyl-14-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate.
What is the SMILES notation for methyl 11-acetyloxy-12-ethyl-14-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate?
The canonical SMILES for methyl 11-acetyloxy-12-ethyl-14-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate is CCC12C3OC(C(=O)OC)(C4N(C)c5ccccc5C45CCN(CC3O)C51)C2OC(C)=O.
What is the InChIKey of methyl 11-acetyloxy-12-ethyl-14-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate?
The InChIKey is GUGWEFILCHULQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-5-22-17-16(28)12-26-11-10-23(18(22)26)14-8-6-7-9-15(14)25(3)19(23)24(32-17,21(29)30-4)20(22)31-13(2)27/h6-9,16-20,28H,5,10-12H2,1-4H3.
What are the key properties of methyl 11-acetyloxy-12-ethyl-14-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate?
methyl 11-acetyloxy-12-ethyl-14-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate has a molecular weight of 442.51 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-acetyloxy-12-ethyl-14-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate is sourced from PubChem (CID 163058107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).