4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-6,13-diol

C17H19NO3 — CID 123653288

IUPAC4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-6,13-diol
SMILESCC1N(C)C2CC34c5c2ccc(O)c5OC3CC=CC14O
InChIInChI=1S/C17H19NO3/c1-9-17(20)7-3-4-13-16(17)8-11(18(9)2)10-5-6-12(19)15(21-13)14(10)16/h3,5-7,9,11,13,19-20H,4,8H2,1-2H3
InChIKeyUJHBVPVGFIMBNF-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.86
Rot. Bonds

About 4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-6,13-diol

4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-6,13-diol (PubChem CID 123653288) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-6,13-diol.

Molecular Properties

Compound Name4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-6,13-diol
PubChem CID123653288
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-6,13-diol
SMILESCC1N(C)C2CC34c5c2ccc(O)c5OC3CC=CC14O
InChIInChI=1S/C17H19NO3/c1-9-17(20)7-3-4-13-16(17)8-11(18(9)2)10-5-6-12(19)15(21-13)14(10)16/h3,5-7,9,11,13,19-20H,4,8H2,1-2H3
InChIKeyUJHBVPVGFIMBNF-UHFFFAOYSA-N
XLogP1.86
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-6,13-diol with MolForge

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Related Compounds

(1S,5R,6R,9S,10R)-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-9,13-diol
CID 163871090
9-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-6,8,12,14,16-pentaen-13-ol
CID 123276784
9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 626987
(4R,4aS,7aS,12bS)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 22295938
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
(4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one
CID 138706462
(4aS,7S,7aR,12bS)-3-methyl-7-(propan-2-ylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 140898045
(4aS,7aR)-3-methyl-7-(propan-2-ylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 146231490
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,5-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118248663
(4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one
CID 70966225
(4R,4aS,7S,7aR,12bS)-3-propyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 10314511
4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59987889

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-6,13-diol?
The IUPAC name of 4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-6,13-diol (CID 123653288) is 4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-6,13-diol.
What is the SMILES notation for 4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-6,13-diol?
The canonical SMILES for 4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-6,13-diol is CC1N(C)C2CC34c5c2ccc(O)c5OC3CC=CC14O.
What is the InChIKey of 4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-6,13-diol?
The InChIKey is UJHBVPVGFIMBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-9-17(20)7-3-4-13-16(17)8-11(18(9)2)10-5-6-12(19)15(21-13)14(10)16/h3,5-7,9,11,13,19-20H,4,8H2,1-2H3.
What are the key properties of 4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-6,13-diol?
4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-6,13-diol has a molecular weight of 285.34 g/mol, XLogP of 1.86, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-6,13-diol is sourced from PubChem (CID 123653288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).