[(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate

C19H21NO6 — CID 102484899

IUPAC[(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate
SMILESCO[C@H]1C=C[C@@]23c4cc5c(cc4[C@H](OC(C)=O)N(C[C@@H]2O)[C@H]3C1)OCO5
InChIInChI=1S/C19H21NO6/c1-10(21)26-18-12-6-14-15(25-9-24-14)7-13(12)19-4-3-11(23-2)5-16(19)20(18)8-17(19)22/h3-4,6-7,11,16-18,22H,5,8-9H2,1-2H3/t11-,16-,17-,18-,19-/m0/s1
InChIKeyHNPBCCBWWMKWTH-MCVNFYLASA-N
MW359.38 g/mol
LogP1.25
Rot. Bonds2

About [(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate

[(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate (PubChem CID 102484899) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is [(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate.

Molecular Properties

Compound Name[(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate
PubChem CID102484899
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name[(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate
SMILESCO[C@H]1C=C[C@@]23c4cc5c(cc4[C@H](OC(C)=O)N(C[C@@H]2O)[C@H]3C1)OCO5
InChIInChI=1S/C19H21NO6/c1-10(21)26-18-12-6-14-15(25-9-24-14)7-13(12)19-4-3-11(23-2)5-16(19)20(18)8-17(19)22/h3-4,6-7,11,16-18,22H,5,8-9H2,1-2H3/t11-,16-,17-,18-,19-/m0/s1
InChIKeyHNPBCCBWWMKWTH-MCVNFYLASA-N
XLogP1.25
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate with MolForge

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Related Compounds

(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
[(1S,13S,15S,18S)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-bromobenzoate
CID 70689004
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
6-hydroxy-5-[(1S,11S,13R,15S,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 98657409
[(1R,13R,15S,18R)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] acetate
CID 162963526
(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
(1R,11R,13R,16S,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 95769000
(13R,16S,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 5320704
[(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate
CID 22213266
[(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate
CID 22213283
(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

Frequently Asked Questions

What is the IUPAC name of [(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate?
The IUPAC name of [(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate (CID 102484899) is [(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate.
What is the SMILES notation for [(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate?
The canonical SMILES for [(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate is CO[C@H]1C=C[C@@]23c4cc5c(cc4[C@H](OC(C)=O)N(C[C@@H]2O)[C@H]3C1)OCO5.
What is the InChIKey of [(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate?
The InChIKey is HNPBCCBWWMKWTH-MCVNFYLASA-N. The full InChI is InChI=1S/C19H21NO6/c1-10(21)26-18-12-6-14-15(25-9-24-14)7-13(12)19-4-3-11(23-2)5-16(19)20(18)8-17(19)22/h3-4,6-7,11,16-18,22H,5,8-9H2,1-2H3/t11-,16-,17-,18-,19-/m0/s1.
What are the key properties of [(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate?
[(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate has a molecular weight of 359.38 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate is sourced from PubChem (CID 102484899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).