(5E,11S,18S)-7'-chloro-11-hydroxy-8-methyl-9-oxospiro[16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-18,4'-2,3-dihydro-1H-naphthalene]-11-carboxylic acid

C29H33ClN2O5 — CID 153341108

About (5E,11S,18S)-7'-chloro-11-hydroxy-8-methyl-9-oxospiro[16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-18,4'-2,3-dihydro-1H-naphthalene]-11-carboxylic acid

(5E,11S,18S)-7'-chloro-11-hydroxy-8-methyl-9-oxospiro[16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-18,4'-2,3-dihydro-1H-naphthalene]-11-carboxylic acid (PubChem CID 153341108) has the molecular formula C29H33ClN2O5 and a molecular weight of 525.05 g/mol. Its IUPAC name is (5E,11S,18S)-7'-chloro-11-hydroxy-8-methyl-9-oxospiro[16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-18,4'-2,3-dihydro-1H-naphthalene]-11-carboxylic acid.

Molecular Properties

• Compound Name: (5E,11S,18S)-7'-chloro-11-hydroxy-8-methyl-9-oxospiro[16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-18,4'-2,3-dihydro-1H-naphthalene]-11-carboxylic acid
• PubChem CID: 153341108
• Molecular Formula: C29H33ClN2O5
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.21
• IUPAC Name: (5E,11S,18S)-7'-chloro-11-hydroxy-8-methyl-9-oxospiro[16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-18,4'-2,3-dihydro-1H-naphthalene]-11-carboxylic acid
• SMILES: CN1C/C=C/CCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@](O)(C(=O)O)CC1=O
• InChI: InChI=1S/C29H33ClN2O5/c1-31-13-4-2-3-5-14-32-18-28(12-6-7-20-15-22(30)9-10-23(20)28)19-37-25-11-8-21(16-24(25)32)29(36,27(34)35)17-26(31)33/h2,4,8-11,15-16,36H,3,5-7,12-14,17-19H2,1H3,(H,34,35)/b4-2+/t28-,29-/m0/s1
• InChIKey: WUDHHMCLNBTRTO-NZMLKKLBSA-N
• XLogP: 4.28
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E,11S,18S)-7'-chloro-11-hydroxy-8-methyl-9-oxospiro[16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-18,4'-2,3-dihydro-1H-naphthalene]-11-carboxylic acid?

The IUPAC name of (5E,11S,18S)-7'-chloro-11-hydroxy-8-methyl-9-oxospiro[16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-18,4'-2,3-dihydro-1H-naphthalene]-11-carboxylic acid (CID 153341108) is (5E,11S,18S)-7'-chloro-11-hydroxy-8-methyl-9-oxospiro[16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-18,4'-2,3-dihydro-1H-naphthalene]-11-carboxylic acid.

What is the SMILES notation for (5E,11S,18S)-7'-chloro-11-hydroxy-8-methyl-9-oxospiro[16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-18,4'-2,3-dihydro-1H-naphthalene]-11-carboxylic acid?

The canonical SMILES for (5E,11S,18S)-7'-chloro-11-hydroxy-8-methyl-9-oxospiro[16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-18,4'-2,3-dihydro-1H-naphthalene]-11-carboxylic acid is CN1C/C=C/CCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@](O)(C(=O)O)CC1=O.

What is the InChIKey of (5E,11S,18S)-7'-chloro-11-hydroxy-8-methyl-9-oxospiro[16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-18,4'-2,3-dihydro-1H-naphthalene]-11-carboxylic acid?

The InChIKey is WUDHHMCLNBTRTO-NZMLKKLBSA-N. The full InChI is InChI=1S/C29H33ClN2O5/c1-31-13-4-2-3-5-14-32-18-28(12-6-7-20-15-22(30)9-10-23(20)28)19-37-25-11-8-21(16-24(25)32)29(36,27(34)35)17-26(31)33/h2,4,8-11,15-16,36H,3,5-7,12-14,17-19H2,1H3,(H,34,35)/b4-2+/t28-,29-/m0/s1.

What are the key properties of (5E,11S,18S)-7'-chloro-11-hydroxy-8-methyl-9-oxospiro[16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-18,4'-2,3-dihydro-1H-naphthalene]-11-carboxylic acid?

(5E,11S,18S)-7'-chloro-11-hydroxy-8-methyl-9-oxospiro[16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-18,4'-2,3-dihydro-1H-naphthalene]-11-carboxylic acid has a molecular weight of 525.05 g/mol, XLogP of 4.28, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E,11S,18S)-7'-chloro-11-hydroxy-8-methyl-9-oxospiro[16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-18,4'-2,3-dihydro-1H-naphthalene]-11-carboxylic acid is sourced from PubChem (CID 153341108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).