[(1S,3S,4R,6S,7R,10S,11R)-10-hydroxy-5-methyl-12-oxa-5-azahexacyclo[9.7.0.01,7.03,17.04,6.013,18]octadeca-8,13,15,17-tetraen-14-yl] acetate

C19H19NO4 — CID 58259517

IUPAC[(1S,3S,4R,6S,7R,10S,11R)-10-hydroxy-5-methyl-12-oxa-5-azahexacyclo[9.7.0.01,7.03,17.04,6.013,18]octadeca-8,13,15,17-tetraen-14-yl] acetate
SMILESCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@H]5[C@@H]([C@H]2C[C@@]341)N5C
InChIInChI=1S/C19H19NO4/c1-8(21)23-13-6-3-9-10-7-19-11(16-15(10)20(16)2)4-5-12(22)18(19)24-17(13)14(9)19/h3-6,10-12,15-16,18,22H,7H2,1-2H3/t10-,11-,12-,15+,16-,18-,19-,20?/m0/s1
InChIKeyHBSHGLNPHAHAHN-PRJFWYCBSA-N
MW325.36 g/mol
LogP1.34
Rot. Bonds1

About [(1S,3S,4R,6S,7R,10S,11R)-10-hydroxy-5-methyl-12-oxa-5-azahexacyclo[9.7.0.01,7.03,17.04,6.013,18]octadeca-8,13,15,17-tetraen-14-yl] acetate

[(1S,3S,4R,6S,7R,10S,11R)-10-hydroxy-5-methyl-12-oxa-5-azahexacyclo[9.7.0.01,7.03,17.04,6.013,18]octadeca-8,13,15,17-tetraen-14-yl] acetate (PubChem CID 58259517) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is [(1S,3S,4R,6S,7R,10S,11R)-10-hydroxy-5-methyl-12-oxa-5-azahexacyclo[9.7.0.01,7.03,17.04,6.013,18]octadeca-8,13,15,17-tetraen-14-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,4R,6S,7R,10S,11R)-10-hydroxy-5-methyl-12-oxa-5-azahexacyclo[9.7.0.01,7.03,17.04,6.013,18]octadeca-8,13,15,17-tetraen-14-yl] acetate
PubChem CID58259517
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name[(1S,3S,4R,6S,7R,10S,11R)-10-hydroxy-5-methyl-12-oxa-5-azahexacyclo[9.7.0.01,7.03,17.04,6.013,18]octadeca-8,13,15,17-tetraen-14-yl] acetate
SMILESCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@H]5[C@@H]([C@H]2C[C@@]341)N5C
InChIInChI=1S/C19H19NO4/c1-8(21)23-13-6-3-9-10-7-19-11(16-15(10)20(16)2)4-5-12(22)18(19)24-17(13)14(9)19/h3-6,10-12,15-16,18,22H,7H2,1-2H3/t10-,11-,12-,15+,16-,18-,19-,20?/m0/s1
InChIKeyHBSHGLNPHAHAHN-PRJFWYCBSA-N
XLogP1.34
TPSA58.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3S,4R,6S,7R,10S,11R)-10-hydroxy-5-methyl-12-oxa-5-azahexacyclo[9.7.0.01,7.03,17.04,6.013,18]octadeca-8,13,15,17-tetraen-14-yl] acetate with MolForge

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Related Compounds

[(4R,7S,12bS)-7-hydroxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 118245125
(1S,5R,6R,9S,10R)-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-9,13-diol
CID 163871090
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-11-tritio-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 10496588
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate benzoate
CID 5491586
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trifluoroacetate
CID 162536701
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,6-dimethoxybenzoate
CID 10503683
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trichloroacetate
CID 175059541
4-O-tert-butyl 1-O-(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) butanedioate
CID 75297863
[(4R,7S,12bS)-9-acetyloxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 118245121
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 150358671
[(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[1-(azepan-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 71667323
N-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]prop-2-enamide
CID 151528950

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R,6S,7R,10S,11R)-10-hydroxy-5-methyl-12-oxa-5-azahexacyclo[9.7.0.01,7.03,17.04,6.013,18]octadeca-8,13,15,17-tetraen-14-yl] acetate?
The IUPAC name of [(1S,3S,4R,6S,7R,10S,11R)-10-hydroxy-5-methyl-12-oxa-5-azahexacyclo[9.7.0.01,7.03,17.04,6.013,18]octadeca-8,13,15,17-tetraen-14-yl] acetate (CID 58259517) is [(1S,3S,4R,6S,7R,10S,11R)-10-hydroxy-5-methyl-12-oxa-5-azahexacyclo[9.7.0.01,7.03,17.04,6.013,18]octadeca-8,13,15,17-tetraen-14-yl] acetate.
What is the SMILES notation for [(1S,3S,4R,6S,7R,10S,11R)-10-hydroxy-5-methyl-12-oxa-5-azahexacyclo[9.7.0.01,7.03,17.04,6.013,18]octadeca-8,13,15,17-tetraen-14-yl] acetate?
The canonical SMILES for [(1S,3S,4R,6S,7R,10S,11R)-10-hydroxy-5-methyl-12-oxa-5-azahexacyclo[9.7.0.01,7.03,17.04,6.013,18]octadeca-8,13,15,17-tetraen-14-yl] acetate is CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@H]5[C@@H]([C@H]2C[C@@]341)N5C.
What is the InChIKey of [(1S,3S,4R,6S,7R,10S,11R)-10-hydroxy-5-methyl-12-oxa-5-azahexacyclo[9.7.0.01,7.03,17.04,6.013,18]octadeca-8,13,15,17-tetraen-14-yl] acetate?
The InChIKey is HBSHGLNPHAHAHN-PRJFWYCBSA-N. The full InChI is InChI=1S/C19H19NO4/c1-8(21)23-13-6-3-9-10-7-19-11(16-15(10)20(16)2)4-5-12(22)18(19)24-17(13)14(9)19/h3-6,10-12,15-16,18,22H,7H2,1-2H3/t10-,11-,12-,15+,16-,18-,19-,20?/m0/s1.
What are the key properties of [(1S,3S,4R,6S,7R,10S,11R)-10-hydroxy-5-methyl-12-oxa-5-azahexacyclo[9.7.0.01,7.03,17.04,6.013,18]octadeca-8,13,15,17-tetraen-14-yl] acetate?
[(1S,3S,4R,6S,7R,10S,11R)-10-hydroxy-5-methyl-12-oxa-5-azahexacyclo[9.7.0.01,7.03,17.04,6.013,18]octadeca-8,13,15,17-tetraen-14-yl] acetate has a molecular weight of 325.36 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R,6S,7R,10S,11R)-10-hydroxy-5-methyl-12-oxa-5-azahexacyclo[9.7.0.01,7.03,17.04,6.013,18]octadeca-8,13,15,17-tetraen-14-yl] acetate is sourced from PubChem (CID 58259517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).