[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;(2S)-2-hydroxybutanedioic acid

C26H37NO8 — CID 161065729

IUPAC[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;(2S)-2-hydroxybutanedioic acid
SMILESCC(C)(C)C(=O)OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3.O=C(O)C[C@H](O)C(=O)O
InChIInChI=1S/C22H31NO3.C4H6O5/c1-21(2,3)20(24)26-14-25-16-8-7-15-12-19-17-6-4-5-9-22(17,10-11-23-19)18(15)13-16;5-2(4(8)9)1-3(6)7/h7-8,13,17,19,23H,4-6,9-12,14H2,1-3H3;2,5H,1H2,(H,6,7)(H,8,9)/t17-,19+,22+;2-/m10/s1
InChIKeyUDZODRGVSIWWCR-GBGKINBUSA-N
MW491.58 g/mol
LogP2.86
Rot. Bonds6

About [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;(2S)-2-hydroxybutanedioic acid

[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;(2S)-2-hydroxybutanedioic acid (PubChem CID 161065729) has the molecular formula C26H37NO8 and a molecular weight of 491.58 g/mol. Its IUPAC name is [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;(2S)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;(2S)-2-hydroxybutanedioic acid
PubChem CID161065729
Molecular FormulaC26H37NO8
Molecular Weight491.58 g/mol
Exact Mass491.25
IUPAC Name[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;(2S)-2-hydroxybutanedioic acid
SMILESCC(C)(C)C(=O)OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3.O=C(O)C[C@H](O)C(=O)O
InChIInChI=1S/C22H31NO3.C4H6O5/c1-21(2,3)20(24)26-14-25-16-8-7-15-12-19-17-6-4-5-9-22(17,10-11-23-19)18(15)13-16;5-2(4(8)9)1-3(6)7/h7-8,13,17,19,23H,4-6,9-12,14H2,1-3H3;2,5H,1H2,(H,6,7)(H,8,9)/t17-,19+,22+;2-/m10/s1
InChIKeyUDZODRGVSIWWCR-GBGKINBUSA-N
XLogP2.86
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;(2S)-2-hydroxybutanedioic acid with MolForge

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Related Compounds

[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid
CID 67519244
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;octadecanoic acid
CID 67519265
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid
CID 42608626
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;formic acid
CID 68591639
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate
CID 67519229
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate
CID 67519263
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2-propylpentanoate
CID 67519185
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentyl carbonate
CID 42608681
[(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid
CID 25073229
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 1-phenylpropan-2-yl carbonate
CID 42608601
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde
CID 161007706
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate
CID 59315788

Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;(2S)-2-hydroxybutanedioic acid?
The IUPAC name of [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;(2S)-2-hydroxybutanedioic acid (CID 161065729) is [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;(2S)-2-hydroxybutanedioic acid.
What is the SMILES notation for [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;(2S)-2-hydroxybutanedioic acid?
The canonical SMILES for [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;(2S)-2-hydroxybutanedioic acid is CC(C)(C)C(=O)OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3.O=C(O)C[C@H](O)C(=O)O.
What is the InChIKey of [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;(2S)-2-hydroxybutanedioic acid?
The InChIKey is UDZODRGVSIWWCR-GBGKINBUSA-N. The full InChI is InChI=1S/C22H31NO3.C4H6O5/c1-21(2,3)20(24)26-14-25-16-8-7-15-12-19-17-6-4-5-9-22(17,10-11-23-19)18(15)13-16;5-2(4(8)9)1-3(6)7/h7-8,13,17,19,23H,4-6,9-12,14H2,1-3H3;2,5H,1H2,(H,6,7)(H,8,9)/t17-,19+,22+;2-/m10/s1.
What are the key properties of [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;(2S)-2-hydroxybutanedioic acid?
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;(2S)-2-hydroxybutanedioic acid has a molecular weight of 491.58 g/mol, XLogP of 2.86, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;(2S)-2-hydroxybutanedioic acid is sourced from PubChem (CID 161065729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).