(6E,12S,19S)-7'-chloro-12-hydroxy-9-methyl-10-methylidenespiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-12-carboxylic acid

C31H37ClN2O4 — CID 158826496

About (6E,12S,19S)-7'-chloro-12-hydroxy-9-methyl-10-methylidenespiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-12-carboxylic acid

(6E,12S,19S)-7'-chloro-12-hydroxy-9-methyl-10-methylidenespiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-12-carboxylic acid (PubChem CID 158826496) has the molecular formula C31H37ClN2O4 and a molecular weight of 537.10 g/mol. Its IUPAC name is (6E,12S,19S)-7'-chloro-12-hydroxy-9-methyl-10-methylidenespiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-12-carboxylic acid.

Molecular Properties

• Compound Name: (6E,12S,19S)-7'-chloro-12-hydroxy-9-methyl-10-methylidenespiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-12-carboxylic acid
• PubChem CID: 158826496
• Molecular Formula: C31H37ClN2O4
• Molecular Weight: 537.10 g/mol
• Exact Mass: 536.24
• IUPAC Name: (6E,12S,19S)-7'-chloro-12-hydroxy-9-methyl-10-methylidenespiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-12-carboxylic acid
• SMILES: C=C1C[C@@](O)(C(=O)O)c2ccc3c(c2)N(CCCC/C=C\CN1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C31H37ClN2O4/c1-22-19-31(37,29(35)36)24-10-13-28-27(18-24)34(16-7-5-3-4-6-15-33(22)2)20-30(21-38-28)14-8-9-23-17-25(32)11-12-26(23)30/h4,6,10-13,17-18,37H,1,3,5,7-9,14-16,19-21H2,2H3,(H,35,36)/b6-4-/t30-,31-/m0/s1
• InChIKey: ZDFIZEHJIWUFMJ-MTUYZVNHSA-N
• XLogP: 5.66
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.10
LogP ≤ 5	5.66
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 (6E,12S,19S)-7'-chloro-12-hydroxy-9-methyl-10-methylidenespiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-12-carboxylic acid?

The IUPAC name of (6E,12S,19S)-7'-chloro-12-hydroxy-9-methyl-10-methylidenespiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-12-carboxylic acid (CID 158826496) is (6E,12S,19S)-7'-chloro-12-hydroxy-9-methyl-10-methylidenespiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-12-carboxylic acid.

What is the SMILES notation for (6E,12S,19S)-7'-chloro-12-hydroxy-9-methyl-10-methylidenespiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-12-carboxylic acid?

The canonical SMILES for (6E,12S,19S)-7'-chloro-12-hydroxy-9-methyl-10-methylidenespiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-12-carboxylic acid is C=C1C[C@@](O)(C(=O)O)c2ccc3c(c2)N(CCCC/C=C\CN1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (6E,12S,19S)-7'-chloro-12-hydroxy-9-methyl-10-methylidenespiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-12-carboxylic acid?

The InChIKey is ZDFIZEHJIWUFMJ-MTUYZVNHSA-N. The full InChI is InChI=1S/C31H37ClN2O4/c1-22-19-31(37,29(35)36)24-10-13-28-27(18-24)34(16-7-5-3-4-6-15-33(22)2)20-30(21-38-28)14-8-9-23-17-25(32)11-12-26(23)30/h4,6,10-13,17-18,37H,1,3,5,7-9,14-16,19-21H2,2H3,(H,35,36)/b6-4-/t30-,31-/m0/s1.

What are the key properties of (6E,12S,19S)-7'-chloro-12-hydroxy-9-methyl-10-methylidenespiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-12-carboxylic acid?

(6E,12S,19S)-7'-chloro-12-hydroxy-9-methyl-10-methylidenespiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-12-carboxylic acid has a molecular weight of 537.10 g/mol, XLogP of 5.66, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,12S,19S)-7'-chloro-12-hydroxy-9-methyl-10-methylidenespiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-12-carboxylic acid is sourced from PubChem (CID 158826496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).