(7E,12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-7,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid

C32H39ClN2O5 — CID 153341224

About (7E,12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-7,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid

(7E,12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-7,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid (PubChem CID 153341224) has the molecular formula C32H39ClN2O5 and a molecular weight of 567.13 g/mol. Its IUPAC name is (7E,12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-7,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid.

Molecular Properties

• Compound Name: (7E,12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-7,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid
• PubChem CID: 153341224
• Molecular Formula: C32H39ClN2O5
• Molecular Weight: 567.13 g/mol
• Exact Mass: 566.25
• IUPAC Name: (7E,12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-7,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid
• SMILES: C[C@@H]1C(=O)N(C)C/C=C/CCCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@]1(O)C(=O)O
• InChI: InChI=1S/C32H39ClN2O5/c1-22-29(36)34(2)16-7-5-3-4-6-8-17-35-20-31(15-9-10-23-18-25(33)12-13-26(23)31)21-40-28-14-11-24(19-27(28)35)32(22,39)30(37)38/h5,7,11-14,18-19,22,39H,3-4,6,8-10,15-17,20-21H2,1-2H3,(H,37,38)/b7-5+/t22-,31+,32+/m1/s1
• InChIKey: CWIQKJPXAMJOLC-AXFKOHJFSA-N
• XLogP: 5.31
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.13
LogP ≤ 5	5.31
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 (7E,12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-7,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid?

The IUPAC name of (7E,12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-7,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid (CID 153341224) is (7E,12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-7,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid.

What is the SMILES notation for (7E,12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-7,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid?

The canonical SMILES for (7E,12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-7,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid is C[C@@H]1C(=O)N(C)C/C=C/CCCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@]1(O)C(=O)O.

What is the InChIKey of (7E,12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-7,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid?

The InChIKey is CWIQKJPXAMJOLC-AXFKOHJFSA-N. The full InChI is InChI=1S/C32H39ClN2O5/c1-22-29(36)34(2)16-7-5-3-4-6-8-17-35-20-31(15-9-10-23-18-25(33)12-13-26(23)31)21-40-28-14-11-24(19-27(28)35)32(22,39)30(37)38/h5,7,11-14,18-19,22,39H,3-4,6,8-10,15-17,20-21H2,1-2H3,(H,37,38)/b7-5+/t22-,31+,32+/m1/s1.

What are the key properties of (7E,12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-7,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid?

(7E,12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-7,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid has a molecular weight of 567.13 g/mol, XLogP of 5.31, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7E,12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-7,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid is sourced from PubChem (CID 153341224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).