(1R,13R,15S)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol

C17H19NO4 — CID 162852997

IUPAC(1R,13R,15S)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol
SMILESCN1CC[C@]23C=C[C@@H](O)C[C@]12OCc1cc2c(cc13)OCO2
InChIInChI=1S/C17H19NO4/c1-18-5-4-16-3-2-12(19)8-17(16,18)22-9-11-6-14-15(7-13(11)16)21-10-20-14/h2-3,6-7,12,19H,4-5,8-10H2,1H3/t12-,16+,17-/m1/s1
InChIKeyRVGHIJPVZJBFEH-OAUYIBNBSA-N
MW301.34 g/mol
LogP1.54
Rot. Bonds

About (1R,13R,15S)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol

(1R,13R,15S)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol (PubChem CID 162852997) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (1R,13R,15S)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol.

Molecular Properties

Compound Name(1R,13R,15S)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol
PubChem CID162852997
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(1R,13R,15S)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol
SMILESCN1CC[C@]23C=C[C@@H](O)C[C@]12OCc1cc2c(cc13)OCO2
InChIInChI=1S/C17H19NO4/c1-18-5-4-16-3-2-12(19)8-17(16,18)22-9-11-6-14-15(7-13(11)16)21-10-20-14/h2-3,6-7,12,19H,4-5,8-10H2,1H3/t12-,16+,17-/m1/s1
InChIKeyRVGHIJPVZJBFEH-OAUYIBNBSA-N
XLogP1.54
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,13R,15S)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol with MolForge

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Related Compounds

(1R,13S)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol
CID 101147065
(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
(1R,19R)-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15,17-pentaen-19-ol
CID 102151805
5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,14-tetraene-13,16,17-triol
CID 162892479
5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-17-ol
CID 623127
(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
(3S,4aR,11bS)-5-[bis(dimethylamino)phosphoryl]-11b-(2-hydroxyethyl)-3,4,4a,6-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-3-ol;hydrate
CID 139050347
11-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-18-ol
CID 101147066
(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
(19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate
CID 163027618
(5R)-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5H-furo[3,4-f][1,3]benzodioxol-7-one
CID 11728284
[(1S,13S,16S,17R)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-yl] acetate
CID 52937386

Frequently Asked Questions

What is the IUPAC name of (1R,13R,15S)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol?
The IUPAC name of (1R,13R,15S)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol (CID 162852997) is (1R,13R,15S)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol.
What is the SMILES notation for (1R,13R,15S)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol?
The canonical SMILES for (1R,13R,15S)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol is CN1CC[C@]23C=C[C@@H](O)C[C@]12OCc1cc2c(cc13)OCO2.
What is the InChIKey of (1R,13R,15S)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol?
The InChIKey is RVGHIJPVZJBFEH-OAUYIBNBSA-N. The full InChI is InChI=1S/C17H19NO4/c1-18-5-4-16-3-2-12(19)8-17(16,18)22-9-11-6-14-15(7-13(11)16)21-10-20-14/h2-3,6-7,12,19H,4-5,8-10H2,1H3/t12-,16+,17-/m1/s1.
What are the key properties of (1R,13R,15S)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol?
(1R,13R,15S)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol has a molecular weight of 301.34 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R,15S)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol is sourced from PubChem (CID 162852997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).