(1R,9S,10R,11R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,11-triol

C17H23NO3 — CID 3047871

IUPAC(1R,9S,10R,11R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,11-triol
SMILESCN1CC[C@]23CCC[C@@H](O)[C@H]2[C@@H]1Cc1ccc(O)c(O)c13
InChIInChI=1S/C17H23NO3/c1-18-8-7-17-6-2-3-12(19)15(17)11(18)9-10-4-5-13(20)16(21)14(10)17/h4-5,11-12,15,19-21H,2-3,6-9H2,1H3/t11-,12+,15+,17-/m0/s1
InChIKeyZVVPOIIWSXKHNF-NENTXLIVSA-N
MW289.37 g/mol
LogP1.76
Rot. Bonds

About (1R,9S,10R,11R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,11-triol

(1R,9S,10R,11R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,11-triol (PubChem CID 3047871) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (1R,9S,10R,11R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,11-triol.

Molecular Properties

Compound Name(1R,9S,10R,11R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,11-triol
PubChem CID3047871
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(1R,9S,10R,11R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,11-triol
SMILESCN1CC[C@]23CCC[C@@H](O)[C@H]2[C@@H]1Cc1ccc(O)c(O)c13
InChIInChI=1S/C17H23NO3/c1-18-8-7-17-6-2-3-12(19)15(17)11(18)9-10-4-5-13(20)16(21)14(10)17/h4-5,11-12,15,19-21H,2-3,6-9H2,1H3/t11-,12+,15+,17-/m0/s1
InChIKeyZVVPOIIWSXKHNF-NENTXLIVSA-N
XLogP1.76
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (1R,9S,10R,11R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,11-triol with MolForge

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Related Compounds

(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4-diol;hydrochloride
CID 6916339
17'-methylspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-3',4'-diol
CID 146280749
(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 5492872
(4aR,7R,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 143567873
(1S,9R)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol
CID 177479111
(1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 71541559
(1S,9S,10S,13R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol
CID 98474905
(4R,4aR,5R,7aS,12bS)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5,9-diol
CID 5486609
(4aR,10aR)-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide
CID 66588710
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
(1R,9S,10S)-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 5456918
3-hydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 58646533

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R,11R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,11-triol?
The IUPAC name of (1R,9S,10R,11R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,11-triol (CID 3047871) is (1R,9S,10R,11R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,11-triol.
What is the SMILES notation for (1R,9S,10R,11R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,11-triol?
The canonical SMILES for (1R,9S,10R,11R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,11-triol is CN1CC[C@]23CCC[C@@H](O)[C@H]2[C@@H]1Cc1ccc(O)c(O)c13.
What is the InChIKey of (1R,9S,10R,11R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,11-triol?
The InChIKey is ZVVPOIIWSXKHNF-NENTXLIVSA-N. The full InChI is InChI=1S/C17H23NO3/c1-18-8-7-17-6-2-3-12(19)15(17)11(18)9-10-4-5-13(20)16(21)14(10)17/h4-5,11-12,15,19-21H,2-3,6-9H2,1H3/t11-,12+,15+,17-/m0/s1.
What are the key properties of (1R,9S,10R,11R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,11-triol?
(1R,9S,10R,11R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,11-triol has a molecular weight of 289.37 g/mol, XLogP of 1.76, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R,11R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,11-triol is sourced from PubChem (CID 3047871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).