(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2,3-dihydroxybutanedioic acid

C25H35NO8 — CID 24840146

About (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2,3-dihydroxybutanedioic acid

(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2,3-dihydroxybutanedioic acid (PubChem CID 24840146) has the molecular formula C25H35NO8 and a molecular weight of 477.55 g/mol. Its IUPAC name is (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2,3-dihydroxybutanedioic acid
• PubChem CID: 24840146
• Molecular Formula: C25H35NO8
• Molecular Weight: 477.55 g/mol
• Exact Mass: 477.24
• IUPAC Name: (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2,3-dihydroxybutanedioic acid
• SMILES: O=C(O)C(O)C(O)C(=O)O.Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
• InChI: InChI=1S/C21H29NO2.C4H6O6/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15;5-1(3(7)8)2(6)4(9)10/h6-7,13,15,19,23-24H,1-5,8-12,14H2;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20+,21-;/m1./s1
• InChIKey: GMTYREVWZXJPLF-SXWPHCFWSA-N
• XLogP: 1.24
• TPSA: 158.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.55
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2,3-dihydroxybutanedioic acid?

The IUPAC name of (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2,3-dihydroxybutanedioic acid (CID 24840146) is (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2,3-dihydroxybutanedioic acid.

What is the SMILES notation for (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2,3-dihydroxybutanedioic acid?

The canonical SMILES for (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2,3-dihydroxybutanedioic acid is O=C(O)C(O)C(O)C(=O)O.Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3.

What is the InChIKey of (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2,3-dihydroxybutanedioic acid?

The InChIKey is GMTYREVWZXJPLF-SXWPHCFWSA-N. The full InChI is InChI=1S/C21H29NO2.C4H6O6/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15;5-1(3(7)8)2(6)4(9)10/h6-7,13,15,19,23-24H,1-5,8-12,14H2;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20+,21-;/m1./s1.

What are the key properties of (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2,3-dihydroxybutanedioic acid?

(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2,3-dihydroxybutanedioic acid has a molecular weight of 477.55 g/mol, XLogP of 1.24, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 24840146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).