(1S,9R,13S)-10-(cyclobutylmethyl)-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;2,3-dihydroxybutanedioic acid

C25H35NO8 — CID 90673018

About (1S,9R,13S)-10-(cyclobutylmethyl)-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;2,3-dihydroxybutanedioic acid

(1S,9R,13S)-10-(cyclobutylmethyl)-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;2,3-dihydroxybutanedioic acid (PubChem CID 90673018) has the molecular formula C25H35NO8 and a molecular weight of 477.55 g/mol. Its IUPAC name is (1S,9R,13S)-10-(cyclobutylmethyl)-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: (1S,9R,13S)-10-(cyclobutylmethyl)-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;2,3-dihydroxybutanedioic acid
• PubChem CID: 90673018
• Molecular Formula: C25H35NO8
• Molecular Weight: 477.55 g/mol
• Exact Mass: 477.24
• IUPAC Name: (1S,9R,13S)-10-(cyclobutylmethyl)-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;2,3-dihydroxybutanedioic acid
• SMILES: C=CC[C@]12CCN(CC3CCC3)[C@H](Cc3ccc(O)cc31)[C@@]2(C)O.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C21H29NO2.C4H6O6/c1-3-9-21-10-11-22(14-15-5-4-6-15)19(20(21,2)24)12-16-7-8-17(23)13-18(16)21;5-1(3(7)8)2(6)4(9)10/h3,7-8,13,15,19,23-24H,1,4-6,9-12,14H2,2H3;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20-,21+;/m1./s1
• InChIKey: LJGZKCKUODWLLQ-ODYJERINSA-N
• XLogP: 1.26
• TPSA: 158.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.55
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13S)-10-(cyclobutylmethyl)-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;2,3-dihydroxybutanedioic acid?

The IUPAC name of (1S,9R,13S)-10-(cyclobutylmethyl)-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;2,3-dihydroxybutanedioic acid (CID 90673018) is (1S,9R,13S)-10-(cyclobutylmethyl)-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;2,3-dihydroxybutanedioic acid.

What is the SMILES notation for (1S,9R,13S)-10-(cyclobutylmethyl)-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;2,3-dihydroxybutanedioic acid?

The canonical SMILES for (1S,9R,13S)-10-(cyclobutylmethyl)-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;2,3-dihydroxybutanedioic acid is C=CC[C@]12CCN(CC3CCC3)[C@H](Cc3ccc(O)cc31)[C@@]2(C)O.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of (1S,9R,13S)-10-(cyclobutylmethyl)-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;2,3-dihydroxybutanedioic acid?

The InChIKey is LJGZKCKUODWLLQ-ODYJERINSA-N. The full InChI is InChI=1S/C21H29NO2.C4H6O6/c1-3-9-21-10-11-22(14-15-5-4-6-15)19(20(21,2)24)12-16-7-8-17(23)13-18(16)21;5-1(3(7)8)2(6)4(9)10/h3,7-8,13,15,19,23-24H,1,4-6,9-12,14H2,2H3;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20-,21+;/m1./s1.

What are the key properties of (1S,9R,13S)-10-(cyclobutylmethyl)-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;2,3-dihydroxybutanedioic acid?

(1S,9R,13S)-10-(cyclobutylmethyl)-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;2,3-dihydroxybutanedioic acid has a molecular weight of 477.55 g/mol, XLogP of 1.26, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R,13S)-10-(cyclobutylmethyl)-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 90673018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).