(5S,13R)-8-methoxy-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11,17-tetraen-15-one

C17H17NO3 — CID 71546387

IUPAC(5S,13R)-8-methoxy-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11,17-tetraen-15-one
SMILESCOc1ccc2c3c1O[C@H]1CCCC4(C=C2)NC(=O)C[C@]314
InChIInChI=1S/C17H17NO3/c1-20-11-5-4-10-6-8-16-7-2-3-12-17(16,9-13(19)18-16)14(10)15(11)21-12/h4-6,8,12H,2-3,7,9H2,1H3,(H,18,19)/t12-,16?,17+/m0/s1
InChIKeyNPRFWVLFVLANRF-QMEQOSATSA-N
MW283.33 g/mol
LogP2.16
Rot. Bonds1

About (5S,13R)-8-methoxy-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11,17-tetraen-15-one

(5S,13R)-8-methoxy-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11,17-tetraen-15-one (PubChem CID 71546387) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (5S,13R)-8-methoxy-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11,17-tetraen-15-one.

Molecular Properties

Compound Name(5S,13R)-8-methoxy-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11,17-tetraen-15-one
PubChem CID71546387
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(5S,13R)-8-methoxy-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11,17-tetraen-15-one
SMILESCOc1ccc2c3c1O[C@H]1CCCC4(C=C2)NC(=O)C[C@]314
InChIInChI=1S/C17H17NO3/c1-20-11-5-4-10-6-8-16-7-2-3-12-17(16,9-13(19)18-16)14(10)15(11)21-12/h4-6,8,12H,2-3,7,9H2,1H3,(H,18,19)/t12-,16?,17+/m0/s1
InChIKeyNPRFWVLFVLANRF-QMEQOSATSA-N
XLogP2.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,13R)-8-methoxy-16-methyl-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11,17-tetraene
CID 71546454
8-methoxy-16-methyl-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-2,7,9,11,17-pentaene
CID 624559
(5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 163418907
(1S,5R,13R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 134454196
(1S,5S,14R)-5-amino-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 163916605
(1R,5R,6S)-11-methoxy-14-methyl-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol
CID 134525959
(1S,12S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-one;trifluoroborane
CID 15981308
(4aR,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 146648848
(1S,12S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene
CID 149440965
(4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 169437794
(5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 134301591
methanesulfonate;(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-14-ol
CID 11773448

Frequently Asked Questions

What is the IUPAC name of (5S,13R)-8-methoxy-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11,17-tetraen-15-one?
The IUPAC name of (5S,13R)-8-methoxy-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11,17-tetraen-15-one (CID 71546387) is (5S,13R)-8-methoxy-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11,17-tetraen-15-one.
What is the SMILES notation for (5S,13R)-8-methoxy-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11,17-tetraen-15-one?
The canonical SMILES for (5S,13R)-8-methoxy-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11,17-tetraen-15-one is COc1ccc2c3c1O[C@H]1CCCC4(C=C2)NC(=O)C[C@]314.
What is the InChIKey of (5S,13R)-8-methoxy-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11,17-tetraen-15-one?
The InChIKey is NPRFWVLFVLANRF-QMEQOSATSA-N. The full InChI is InChI=1S/C17H17NO3/c1-20-11-5-4-10-6-8-16-7-2-3-12-17(16,9-13(19)18-16)14(10)15(11)21-12/h4-6,8,12H,2-3,7,9H2,1H3,(H,18,19)/t12-,16?,17+/m0/s1.
What are the key properties of (5S,13R)-8-methoxy-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11,17-tetraen-15-one?
(5S,13R)-8-methoxy-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11,17-tetraen-15-one has a molecular weight of 283.33 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,13R)-8-methoxy-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11,17-tetraen-15-one is sourced from PubChem (CID 71546387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).