(1S,13S,15R)-4-methyl-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraene-10,15-diol

C17H21NO3 — CID 53230673

IUPAC(1S,13S,15R)-4-methyl-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraene-10,15-diol
SMILESCN1CCc2ccc(O)c3c2[C@@]2(C=C[C@H](O)C[C@@H]2O3)CC1
InChIInChI=1S/C17H21NO3/c1-18-8-5-11-2-3-13(20)16-15(11)17(7-9-18)6-4-12(19)10-14(17)21-16/h2-4,6,12,14,19-20H,5,7-10H2,1H3/t12-,14-,17-/m0/s1
InChIKeyMZKWDICZJFWRQH-JDFRZJQESA-N
MW287.36 g/mol
LogP1.59
Rot. Bonds

About (1S,13S,15R)-4-methyl-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraene-10,15-diol

(1S,13S,15R)-4-methyl-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraene-10,15-diol (PubChem CID 53230673) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (1S,13S,15R)-4-methyl-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraene-10,15-diol.

Molecular Properties

Compound Name(1S,13S,15R)-4-methyl-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraene-10,15-diol
PubChem CID53230673
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(1S,13S,15R)-4-methyl-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraene-10,15-diol
SMILESCN1CCc2ccc(O)c3c2[C@@]2(C=C[C@H](O)C[C@@H]2O3)CC1
InChIInChI=1S/C17H21NO3/c1-18-8-5-11-2-3-13(20)16-15(11)17(7-9-18)6-4-12(19)10-14(17)21-16/h2-4,6,12,14,19-20H,5,7-10H2,1H3/t12-,14-,17-/m0/s1
InChIKeyMZKWDICZJFWRQH-JDFRZJQESA-N
XLogP1.59
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,13S,15R)-4-methyl-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraene-10,15-diol with MolForge

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Related Compounds

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
(1S,12S,14R)-4-methyl-9-pentan-3-yloxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 175555782
(1S,12S,14R)-9-[(dimethylamino)methoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 69419597
(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)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;(1S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-one
CID 90976945
(14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl) adamantane-1-carboxylate
CID 85065779
(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
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,13S,15R)-4-methyl-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraene-10,15-diol?
The IUPAC name of (1S,13S,15R)-4-methyl-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraene-10,15-diol (CID 53230673) is (1S,13S,15R)-4-methyl-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraene-10,15-diol.
What is the SMILES notation for (1S,13S,15R)-4-methyl-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraene-10,15-diol?
The canonical SMILES for (1S,13S,15R)-4-methyl-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraene-10,15-diol is CN1CCc2ccc(O)c3c2[C@@]2(C=C[C@H](O)C[C@@H]2O3)CC1.
What is the InChIKey of (1S,13S,15R)-4-methyl-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraene-10,15-diol?
The InChIKey is MZKWDICZJFWRQH-JDFRZJQESA-N. The full InChI is InChI=1S/C17H21NO3/c1-18-8-5-11-2-3-13(20)16-15(11)17(7-9-18)6-4-12(19)10-14(17)21-16/h2-4,6,12,14,19-20H,5,7-10H2,1H3/t12-,14-,17-/m0/s1.
What are the key properties of (1S,13S,15R)-4-methyl-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraene-10,15-diol?
(1S,13S,15R)-4-methyl-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraene-10,15-diol has a molecular weight of 287.36 g/mol, XLogP of 1.59, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13S,15R)-4-methyl-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraene-10,15-diol is sourced from PubChem (CID 53230673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).