[(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;2-hydroxybenzoic acid

C28H35NO7 — CID 25074151

About [(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;2-hydroxybenzoic acid

[(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;2-hydroxybenzoic acid (PubChem CID 25074151) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is [(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;2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: [(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;2-hydroxybenzoic acid
• PubChem CID: 25074151
• Molecular Formula: C28H35NO7
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.24
• IUPAC Name: [(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;2-hydroxybenzoic acid
• SMILES: CC(C)OC(=O)OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](C2)NCC3.O=C(O)c1ccccc1O
• InChI: InChI=1S/C21H29NO4.C7H6O3/c1-14(2)26-20(23)25-13-24-16-7-6-15-11-19-17-5-3-4-8-21(17,9-10-22-19)18(15)12-16;8-6-4-2-1-3-5(6)7(9)10/h6-7,12,14,17,19,22H,3-5,8-11,13H2,1-2H3;1-4,8H,(H,9,10)/t17-,19-,21+;/m1./s1
• InChIKey: KBSSYCFZIHTNJY-YNCXZEGQSA-N
• XLogP: 5.02
• TPSA: 114.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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;2-hydroxybenzoic acid?

The IUPAC name of [(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;2-hydroxybenzoic acid (CID 25074151) is [(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;2-hydroxybenzoic acid.

What is the SMILES notation for [(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;2-hydroxybenzoic acid?

The canonical SMILES for [(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;2-hydroxybenzoic acid is CC(C)OC(=O)OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](C2)NCC3.O=C(O)c1ccccc1O.

What is the InChIKey of [(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;2-hydroxybenzoic acid?

The InChIKey is KBSSYCFZIHTNJY-YNCXZEGQSA-N. The full InChI is InChI=1S/C21H29NO4.C7H6O3/c1-14(2)26-20(23)25-13-24-16-7-6-15-11-19-17-5-3-4-8-21(17,9-10-22-19)18(15)12-16;8-6-4-2-1-3-5(6)7(9)10/h6-7,12,14,17,19,22H,3-5,8-11,13H2,1-2H3;1-4,8H,(H,9,10)/t17-,19-,21+;/m1./s1.

What are the key properties of [(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;2-hydroxybenzoic acid?

[(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;2-hydroxybenzoic acid has a molecular weight of 497.59 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(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;2-hydroxybenzoic acid is sourced from PubChem (CID 25074151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).