(1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide

C18H22N2O4 — CID 118895127

IUPAC(1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
SMILESCN1CC[C@]23CC(O)C=C[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13
InChIInChI=1S/C18H22N2O4/c1-20-7-6-17-9-11(21)4-5-18(17,24)13(20)8-10-2-3-12(16(19)23)15(22)14(10)17/h2-5,11,13,21-22,24H,6-9H2,1H3,(H2,19,23)/t11?,13-,17-,18-/m1/s1
InChIKeyIQDICILIQCYGSX-ZWBNYMSUSA-N
MW330.38 g/mol
LogP0.04
Rot. Bonds1

About (1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide

(1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide (PubChem CID 118895127) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide.

Molecular Properties

Compound Name(1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
PubChem CID118895127
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
SMILESCN1CC[C@]23CC(O)C=C[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13
InChIInChI=1S/C18H22N2O4/c1-20-7-6-17-9-11(21)4-5-18(17,24)13(20)8-10-2-3-12(16(19)23)15(22)14(10)17/h2-5,11,13,21-22,24H,6-9H2,1H3,(H2,19,23)/t11?,13-,17-,18-/m1/s1
InChIKeyIQDICILIQCYGSX-ZWBNYMSUSA-N
XLogP0.04
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide with MolForge

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Related Compounds

(1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 130291521
(1R,9R,10S)-13-amino-17-(cyclopropylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 177026856
(9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 130291602
(1R,9R,10S)-3,10-dihydroxy-13-oxo-17-[(2S)-pentan-2-yl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 129151392
(9R,10S)-17-(2-cyclobutylpropan-2-yl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 139326269
(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 56846972
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
(1R,9R,10S)-3,10-dihydroxy-17,17-dimethyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;yttrium
CID 159492358
(1S,9R,13R)-3,13-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 143765078
(1R,9R,10S)-13-hydrazinylidene-3,10-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 123628987
4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59987889
(1R,9R)-3-hydroxy-4,10-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 88766537

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide?
The IUPAC name of (1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide (CID 118895127) is (1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide.
What is the SMILES notation for (1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide?
The canonical SMILES for (1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide is CN1CC[C@]23CC(O)C=C[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13.
What is the InChIKey of (1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide?
The InChIKey is IQDICILIQCYGSX-ZWBNYMSUSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-20-7-6-17-9-11(21)4-5-18(17,24)13(20)8-10-2-3-12(16(19)23)15(22)14(10)17/h2-5,11,13,21-22,24H,6-9H2,1H3,(H2,19,23)/t11?,13-,17-,18-/m1/s1.
What are the key properties of (1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide?
(1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide has a molecular weight of 330.38 g/mol, XLogP of 0.04, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide is sourced from PubChem (CID 118895127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).