(1S,5R,14R,15S)-13-oxa-4-azahexacyclo[10.6.1.01,14.02,6.05,18.08,19]nonadeca-8(19),9,11,16-tetraene-11,15-diol

C17H17NO3 — CID 138656153

IUPAC(1S,5R,14R,15S)-13-oxa-4-azahexacyclo[10.6.1.01,14.02,6.05,18.08,19]nonadeca-8(19),9,11,16-tetraene-11,15-diol
SMILESOc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4[C@@H]5NCC(C5C2)[C@@]341
InChIInChI=1S/C17H17NO3/c19-11-3-1-7-5-8-10-6-18-14(8)9-2-4-12(20)16-17(9,10)13(7)15(11)21-16/h1-4,8-10,12,14,16,18-20H,5-6H2/t8?,9?,10?,12-,14+,16-,17+/m0/s1
InChIKeyCJKLSAHXAGKMIV-CHPFTLOZSA-N
MW283.33 g/mol
LogP0.71
Rot. Bonds

About (1S,5R,14R,15S)-13-oxa-4-azahexacyclo[10.6.1.01,14.02,6.05,18.08,19]nonadeca-8(19),9,11,16-tetraene-11,15-diol

(1S,5R,14R,15S)-13-oxa-4-azahexacyclo[10.6.1.01,14.02,6.05,18.08,19]nonadeca-8(19),9,11,16-tetraene-11,15-diol (PubChem CID 138656153) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (1S,5R,14R,15S)-13-oxa-4-azahexacyclo[10.6.1.01,14.02,6.05,18.08,19]nonadeca-8(19),9,11,16-tetraene-11,15-diol.

Molecular Properties

Compound Name(1S,5R,14R,15S)-13-oxa-4-azahexacyclo[10.6.1.01,14.02,6.05,18.08,19]nonadeca-8(19),9,11,16-tetraene-11,15-diol
PubChem CID138656153
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(1S,5R,14R,15S)-13-oxa-4-azahexacyclo[10.6.1.01,14.02,6.05,18.08,19]nonadeca-8(19),9,11,16-tetraene-11,15-diol
SMILESOc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4[C@@H]5NCC(C5C2)[C@@]341
InChIInChI=1S/C17H17NO3/c19-11-3-1-7-5-8-10-6-18-14(8)9-2-4-12(20)16-17(9,10)13(7)15(11)21-16/h1-4,8-10,12,14,16,18-20H,5-6H2/t8?,9?,10?,12-,14+,16-,17+/m0/s1
InChIKeyCJKLSAHXAGKMIV-CHPFTLOZSA-N
XLogP0.71
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5R,14R,15S)-13-oxa-4-azahexacyclo[10.6.1.01,14.02,6.05,18.08,19]nonadeca-8(19),9,11,16-tetraene-11,15-diol with MolForge

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Related Compounds

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CID 21124389
(4R,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;iodomethane
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CID 70660368
(1S,4R,12R,13S)-11-oxapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9,14-tetraene-9,13-diol
CID 142881385
(4S,4aS,7R,7aS,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
CID 168801178
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935
(4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123662476
9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraene-7,11-diol
CID 123868213
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;trihydrate;hydrochloride
CID 5492889
(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde
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(2S,4R,4aR,7S,7aR,12bS)-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 71750836

Frequently Asked Questions

What is the IUPAC name of (1S,5R,14R,15S)-13-oxa-4-azahexacyclo[10.6.1.01,14.02,6.05,18.08,19]nonadeca-8(19),9,11,16-tetraene-11,15-diol?
The IUPAC name of (1S,5R,14R,15S)-13-oxa-4-azahexacyclo[10.6.1.01,14.02,6.05,18.08,19]nonadeca-8(19),9,11,16-tetraene-11,15-diol (CID 138656153) is (1S,5R,14R,15S)-13-oxa-4-azahexacyclo[10.6.1.01,14.02,6.05,18.08,19]nonadeca-8(19),9,11,16-tetraene-11,15-diol.
What is the SMILES notation for (1S,5R,14R,15S)-13-oxa-4-azahexacyclo[10.6.1.01,14.02,6.05,18.08,19]nonadeca-8(19),9,11,16-tetraene-11,15-diol?
The canonical SMILES for (1S,5R,14R,15S)-13-oxa-4-azahexacyclo[10.6.1.01,14.02,6.05,18.08,19]nonadeca-8(19),9,11,16-tetraene-11,15-diol is Oc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4[C@@H]5NCC(C5C2)[C@@]341.
What is the InChIKey of (1S,5R,14R,15S)-13-oxa-4-azahexacyclo[10.6.1.01,14.02,6.05,18.08,19]nonadeca-8(19),9,11,16-tetraene-11,15-diol?
The InChIKey is CJKLSAHXAGKMIV-CHPFTLOZSA-N. The full InChI is InChI=1S/C17H17NO3/c19-11-3-1-7-5-8-10-6-18-14(8)9-2-4-12(20)16-17(9,10)13(7)15(11)21-16/h1-4,8-10,12,14,16,18-20H,5-6H2/t8?,9?,10?,12-,14+,16-,17+/m0/s1.
What are the key properties of (1S,5R,14R,15S)-13-oxa-4-azahexacyclo[10.6.1.01,14.02,6.05,18.08,19]nonadeca-8(19),9,11,16-tetraene-11,15-diol?
(1S,5R,14R,15S)-13-oxa-4-azahexacyclo[10.6.1.01,14.02,6.05,18.08,19]nonadeca-8(19),9,11,16-tetraene-11,15-diol has a molecular weight of 283.33 g/mol, XLogP of 0.71, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,14R,15S)-13-oxa-4-azahexacyclo[10.6.1.01,14.02,6.05,18.08,19]nonadeca-8(19),9,11,16-tetraene-11,15-diol is sourced from PubChem (CID 138656153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).