(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

C17H21NO3 — CID 163916605

IUPAC(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
SMILESCOc1ccc2c3c1OC1C[C@@H](O)C=C[C@@]31CCC[C@@H]2N
InChIInChI=1S/C17H21NO3/c1-20-13-5-4-11-12(18)3-2-7-17-8-6-10(19)9-14(17)21-16(13)15(11)17/h4-6,8,10,12,14,19H,2-3,7,9,18H2,1H3/t10-,12-,14?,17+/m0/s1
InChIKeyQWUFGKHKHRROKH-FBXGCWPESA-N
MW287.36 g/mol
LogP2.20
Rot. Bonds1

About (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

(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 (PubChem CID 163916605) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163916605
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(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
SMILESCOc1ccc2c3c1OC1C[C@@H](O)C=C[C@@]31CCC[C@@H]2N
InChIInChI=1S/C17H21NO3/c1-20-13-5-4-11-12(18)3-2-7-17-8-6-10(19)9-14(17)21-16(13)15(11)17/h4-6,8,10,12,14,19H,2-3,7,9,18H2,1H3/t10-,12-,14?,17+/m0/s1
InChIKeyQWUFGKHKHRROKH-FBXGCWPESA-N
XLogP2.20
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(4R,14R)-4-amino-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 58783277
(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
(12S,14S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 173120338
(14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide
CID 163355605
(12R)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71210877
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,14R)-4-(cyclopropylmethyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71220867
(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
(1S,12S,14R)-9-methoxy-4,4-dioxo-11-oxa-4lambda6-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 11088560
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-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,12S,14R)-9-methoxy-4-methyl-4-(tritritiomethyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide
CID 11339520

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c3c1OC1C[C@@H](O)C=C[C@@]31CCC[C@@H]2N.
What is the InChIKey of (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?
The InChIKey is QWUFGKHKHRROKH-FBXGCWPESA-N. The full InChI is InChI=1S/C17H21NO3/c1-20-13-5-4-11-12(18)3-2-7-17-8-6-10(19)9-14(17)21-16(13)15(11)17/h4-6,8,10,12,14,19H,2-3,7,9,18H2,1H3/t10-,12-,14?,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 287.36 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163916605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).