(1R,16R,18S,21R)-21-methoxy-5,7,17-trioxa-14-azahexacyclo[12.8.0.01,18.02,10.04,8.016,18]docosa-2,4(8),9,19-tetraene

C19H21NO4 — CID 162952605

IUPAC(1R,16R,18S,21R)-21-methoxy-5,7,17-trioxa-14-azahexacyclo[12.8.0.01,18.02,10.04,8.016,18]docosa-2,4(8),9,19-tetraene
SMILESCO[C@H]1C=C[C@@]23O[C@@H]2CN2CCCc4cc5c(cc4[C@@]23C1)OCO5
InChIInChI=1S/C19H21NO4/c1-21-13-4-5-19-17(24-19)10-20-6-2-3-12-7-15-16(23-11-22-15)8-14(12)18(19,20)9-13/h4-5,7-8,13,17H,2-3,6,9-11H2,1H3/t13-,17+,18+,19+/m0/s1
InChIKeyVRSAGYCUMFTLNI-JGNHQEBTSA-N
MW327.38 g/mol
LogP1.98
Rot. Bonds1

About (1R,16R,18S,21R)-21-methoxy-5,7,17-trioxa-14-azahexacyclo[12.8.0.01,18.02,10.04,8.016,18]docosa-2,4(8),9,19-tetraene

(1R,16R,18S,21R)-21-methoxy-5,7,17-trioxa-14-azahexacyclo[12.8.0.01,18.02,10.04,8.016,18]docosa-2,4(8),9,19-tetraene (PubChem CID 162952605) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (1R,16R,18S,21R)-21-methoxy-5,7,17-trioxa-14-azahexacyclo[12.8.0.01,18.02,10.04,8.016,18]docosa-2,4(8),9,19-tetraene.

Molecular Properties

Compound Name(1R,16R,18S,21R)-21-methoxy-5,7,17-trioxa-14-azahexacyclo[12.8.0.01,18.02,10.04,8.016,18]docosa-2,4(8),9,19-tetraene
PubChem CID162952605
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(1R,16R,18S,21R)-21-methoxy-5,7,17-trioxa-14-azahexacyclo[12.8.0.01,18.02,10.04,8.016,18]docosa-2,4(8),9,19-tetraene
SMILESCO[C@H]1C=C[C@@]23O[C@@H]2CN2CCCc4cc5c(cc4[C@@]23C1)OCO5
InChIInChI=1S/C19H21NO4/c1-21-13-4-5-19-17(24-19)10-20-6-2-3-12-7-15-16(23-11-22-15)8-14(12)18(19,20)9-13/h4-5,7-8,13,17H,2-3,6,9-11H2,1H3/t13-,17+,18+,19+/m0/s1
InChIKeyVRSAGYCUMFTLNI-JGNHQEBTSA-N
XLogP1.98
TPSA43.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,16R,18S,21R)-21-methoxy-5,7,17-trioxa-14-azahexacyclo[12.8.0.01,18.02,10.04,8.016,18]docosa-2,4(8),9,19-tetraene with MolForge

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Related Compounds

20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene
CID 102115609
(1S,13S,15S,18S,20S)-15-methoxy-5,7,19-trioxa-12-azahexacyclo[10.5.3.01,13.02,10.04,8.018,20]icosa-2,4(8),9,16-tetraene
CID 70686930
(1S,13S,16R,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-13-ol
CID 11873227
(1S,13R,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-19-ol
CID 22210603
15-methoxy-18-methyl-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-ol
CID 588410
(1S,11R,13R,16S,18S)-11,18-dimethoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene
CID 10926024
(1S,13R,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-one
CID 102125341
4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,13,15-pentaene
CID 5317075
(1S,13S,15R,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol
CID 165367463
(1R,13S,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol
CID 21148541
(1R,13S,15R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-one
CID 22295540
(1R,11R,13S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-11-ol
CID 162894671

Frequently Asked Questions

What is the IUPAC name of (1R,16R,18S,21R)-21-methoxy-5,7,17-trioxa-14-azahexacyclo[12.8.0.01,18.02,10.04,8.016,18]docosa-2,4(8),9,19-tetraene?
The IUPAC name of (1R,16R,18S,21R)-21-methoxy-5,7,17-trioxa-14-azahexacyclo[12.8.0.01,18.02,10.04,8.016,18]docosa-2,4(8),9,19-tetraene (CID 162952605) is (1R,16R,18S,21R)-21-methoxy-5,7,17-trioxa-14-azahexacyclo[12.8.0.01,18.02,10.04,8.016,18]docosa-2,4(8),9,19-tetraene.
What is the SMILES notation for (1R,16R,18S,21R)-21-methoxy-5,7,17-trioxa-14-azahexacyclo[12.8.0.01,18.02,10.04,8.016,18]docosa-2,4(8),9,19-tetraene?
The canonical SMILES for (1R,16R,18S,21R)-21-methoxy-5,7,17-trioxa-14-azahexacyclo[12.8.0.01,18.02,10.04,8.016,18]docosa-2,4(8),9,19-tetraene is CO[C@H]1C=C[C@@]23O[C@@H]2CN2CCCc4cc5c(cc4[C@@]23C1)OCO5.
What is the InChIKey of (1R,16R,18S,21R)-21-methoxy-5,7,17-trioxa-14-azahexacyclo[12.8.0.01,18.02,10.04,8.016,18]docosa-2,4(8),9,19-tetraene?
The InChIKey is VRSAGYCUMFTLNI-JGNHQEBTSA-N. The full InChI is InChI=1S/C19H21NO4/c1-21-13-4-5-19-17(24-19)10-20-6-2-3-12-7-15-16(23-11-22-15)8-14(12)18(19,20)9-13/h4-5,7-8,13,17H,2-3,6,9-11H2,1H3/t13-,17+,18+,19+/m0/s1.
What are the key properties of (1R,16R,18S,21R)-21-methoxy-5,7,17-trioxa-14-azahexacyclo[12.8.0.01,18.02,10.04,8.016,18]docosa-2,4(8),9,19-tetraene?
(1R,16R,18S,21R)-21-methoxy-5,7,17-trioxa-14-azahexacyclo[12.8.0.01,18.02,10.04,8.016,18]docosa-2,4(8),9,19-tetraene has a molecular weight of 327.38 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16R,18S,21R)-21-methoxy-5,7,17-trioxa-14-azahexacyclo[12.8.0.01,18.02,10.04,8.016,18]docosa-2,4(8),9,19-tetraene is sourced from PubChem (CID 162952605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).