[(1S,4R,6S,13S)-4-hydroxy-9-methoxy-7,16-dioxa-17-azapentacyclo[10.7.1.01,6.08,20.013,17]icosa-2,8,10,12(20)-tetraen-15-yl] acetate

C20H23NO6 — CID 89373655

IUPAC[(1S,4R,6S,13S)-4-hydroxy-9-methoxy-7,16-dioxa-17-azapentacyclo[10.7.1.01,6.08,20.013,17]icosa-2,8,10,12(20)-tetraen-15-yl] acetate
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN1OC(OC(C)=O)C[C@@H]21
InChIInChI=1S/C20H23NO6/c1-11(22)25-17-10-14-13-3-4-15(24-2)19-18(13)20(7-8-21(14)27-17)6-5-12(23)9-16(20)26-19/h3-6,12,14,16-17,23H,7-10H2,1-2H3/t12-,14-,16-,17?,20-/m0/s1
InChIKeyJFAGJWHVTQEXNR-UJVDVDQXSA-N
MW373.41 g/mol
LogP1.99
Rot. Bonds2

About [(1S,4R,6S,13S)-4-hydroxy-9-methoxy-7,16-dioxa-17-azapentacyclo[10.7.1.01,6.08,20.013,17]icosa-2,8,10,12(20)-tetraen-15-yl] acetate

[(1S,4R,6S,13S)-4-hydroxy-9-methoxy-7,16-dioxa-17-azapentacyclo[10.7.1.01,6.08,20.013,17]icosa-2,8,10,12(20)-tetraen-15-yl] acetate (PubChem CID 89373655) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is [(1S,4R,6S,13S)-4-hydroxy-9-methoxy-7,16-dioxa-17-azapentacyclo[10.7.1.01,6.08,20.013,17]icosa-2,8,10,12(20)-tetraen-15-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,6S,13S)-4-hydroxy-9-methoxy-7,16-dioxa-17-azapentacyclo[10.7.1.01,6.08,20.013,17]icosa-2,8,10,12(20)-tetraen-15-yl] acetate
PubChem CID89373655
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name[(1S,4R,6S,13S)-4-hydroxy-9-methoxy-7,16-dioxa-17-azapentacyclo[10.7.1.01,6.08,20.013,17]icosa-2,8,10,12(20)-tetraen-15-yl] acetate
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN1OC(OC(C)=O)C[C@@H]21
InChIInChI=1S/C20H23NO6/c1-11(22)25-17-10-14-13-3-4-15(24-2)19-18(13)20(7-8-21(14)27-17)6-5-12(23)9-16(20)26-19/h3-6,12,14,16-17,23H,7-10H2,1-2H3/t12-,14-,16-,17?,20-/m0/s1
InChIKeyJFAGJWHVTQEXNR-UJVDVDQXSA-N
XLogP1.99
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5S,12R)-9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 146028083
1-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]ethanone
CID 71209954
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449
(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
CID 51051784
hydron;9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;bromide
CID 72682946
9-methoxy-4-phenyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71209904
(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;2-methylpropanoic acid
CID 68657756
(1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 10470135
(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
(1S,12S,14R)-N-ethyl-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide
CID 10132259
4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-4-oxobutanoic acid
CID 58872788
(12S,14R)-9-methoxy-4-propyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 173167124

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,13S)-4-hydroxy-9-methoxy-7,16-dioxa-17-azapentacyclo[10.7.1.01,6.08,20.013,17]icosa-2,8,10,12(20)-tetraen-15-yl] acetate?
The IUPAC name of [(1S,4R,6S,13S)-4-hydroxy-9-methoxy-7,16-dioxa-17-azapentacyclo[10.7.1.01,6.08,20.013,17]icosa-2,8,10,12(20)-tetraen-15-yl] acetate (CID 89373655) is [(1S,4R,6S,13S)-4-hydroxy-9-methoxy-7,16-dioxa-17-azapentacyclo[10.7.1.01,6.08,20.013,17]icosa-2,8,10,12(20)-tetraen-15-yl] acetate.
What is the SMILES notation for [(1S,4R,6S,13S)-4-hydroxy-9-methoxy-7,16-dioxa-17-azapentacyclo[10.7.1.01,6.08,20.013,17]icosa-2,8,10,12(20)-tetraen-15-yl] acetate?
The canonical SMILES for [(1S,4R,6S,13S)-4-hydroxy-9-methoxy-7,16-dioxa-17-azapentacyclo[10.7.1.01,6.08,20.013,17]icosa-2,8,10,12(20)-tetraen-15-yl] acetate is COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN1OC(OC(C)=O)C[C@@H]21.
What is the InChIKey of [(1S,4R,6S,13S)-4-hydroxy-9-methoxy-7,16-dioxa-17-azapentacyclo[10.7.1.01,6.08,20.013,17]icosa-2,8,10,12(20)-tetraen-15-yl] acetate?
The InChIKey is JFAGJWHVTQEXNR-UJVDVDQXSA-N. The full InChI is InChI=1S/C20H23NO6/c1-11(22)25-17-10-14-13-3-4-15(24-2)19-18(13)20(7-8-21(14)27-17)6-5-12(23)9-16(20)26-19/h3-6,12,14,16-17,23H,7-10H2,1-2H3/t12-,14-,16-,17?,20-/m0/s1.
What are the key properties of [(1S,4R,6S,13S)-4-hydroxy-9-methoxy-7,16-dioxa-17-azapentacyclo[10.7.1.01,6.08,20.013,17]icosa-2,8,10,12(20)-tetraen-15-yl] acetate?
[(1S,4R,6S,13S)-4-hydroxy-9-methoxy-7,16-dioxa-17-azapentacyclo[10.7.1.01,6.08,20.013,17]icosa-2,8,10,12(20)-tetraen-15-yl] acetate has a molecular weight of 373.41 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,13S)-4-hydroxy-9-methoxy-7,16-dioxa-17-azapentacyclo[10.7.1.01,6.08,20.013,17]icosa-2,8,10,12(20)-tetraen-15-yl] acetate is sourced from PubChem (CID 89373655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).