(1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one

C19H21NO6 — CID 11681976

IUPAC(1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one
SMILESCC1(C)O[C@@H]2[C@H]3O[C@H]3[C@@H]3CCN(Cc4cc5c(cc43)OCO5)C(=O)[C@H]2O1
InChIInChI=1S/C19H21NO6/c1-19(2)25-16-15-14(24-15)10-3-4-20(18(21)17(16)26-19)7-9-5-12-13(6-11(9)10)23-8-22-12/h5-6,10,14-17H,3-4,7-8H2,1-2H3/t10-,14+,15+,16-,17+/m1/s1
InChIKeySJRMXWUQODOTBJ-BDNDHPQMSA-N
MW359.38 g/mol
LogP1.53
Rot. Bonds

About (1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one

(1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one (PubChem CID 11681976) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is (1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one.

Molecular Properties

Compound Name(1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one
PubChem CID11681976
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name(1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one
SMILESCC1(C)O[C@@H]2[C@H]3O[C@H]3[C@@H]3CCN(Cc4cc5c(cc43)OCO5)C(=O)[C@H]2O1
InChIInChI=1S/C19H21NO6/c1-19(2)25-16-15-14(24-15)10-3-4-20(18(21)17(16)26-19)7-9-5-12-13(6-11(9)10)23-8-22-12/h5-6,10,14-17H,3-4,7-8H2,1-2H3/t10-,14+,15+,16-,17+/m1/s1
InChIKeySJRMXWUQODOTBJ-BDNDHPQMSA-N
XLogP1.53
TPSA69.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one with MolForge

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Related Compounds

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CID 102210969
[(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate
CID 139089575
(1R,13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one
CID 11624130
(2R,4S,8R,10S)-11-acetyl-6,6-dimethyl-5,7,16,18-tetraoxa-11-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one
CID 10760913
(1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one
CID 12068655
(1S,13R,14S,18R)-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9,19-tetraen-11-one
CID 101486706
(1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5S,6S)-6-(iodomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione
CID 25025235
(1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane
CID 11413812
[(1R,14S,15R)-15-[[(5aR,6S,8R,9R,9aS)-9-methoxy-8-methyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepin-6-yl]oxy]-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-14-yl] acetate
CID 25025234
(2R,3R,4S,8R,9S,10R)-3-azido-9-hydroxy-6,6-dimethyl-5,7,11,16,18-pentaoxapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one
CID 11268847
5-(3,3-dimethyloxiran-2-yl)-6-methyl-1,3-benzodioxole
CID 116864122
(11S,15S,16S,20S,24Z)-20-benzyl-13,13-dimethyl-5,7,12,14,22-pentaoxa-1,19-diazapentacyclo[14.10.0.02,10.04,8.011,15]hexacosa-2,4(8),9,24-tetraene-18,21-dione
CID 71816352

Frequently Asked Questions

What is the IUPAC name of (1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one?
The IUPAC name of (1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one (CID 11681976) is (1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one.
What is the SMILES notation for (1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one?
The canonical SMILES for (1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one is CC1(C)O[C@@H]2[C@H]3O[C@H]3[C@@H]3CCN(Cc4cc5c(cc43)OCO5)C(=O)[C@H]2O1.
What is the InChIKey of (1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one?
The InChIKey is SJRMXWUQODOTBJ-BDNDHPQMSA-N. The full InChI is InChI=1S/C19H21NO6/c1-19(2)25-16-15-14(24-15)10-3-4-20(18(21)17(16)26-19)7-9-5-12-13(6-11(9)10)23-8-22-12/h5-6,10,14-17H,3-4,7-8H2,1-2H3/t10-,14+,15+,16-,17+/m1/s1.
What are the key properties of (1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one?
(1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one has a molecular weight of 359.38 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one is sourced from PubChem (CID 11681976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).