(3R,4R,5S,6E,20S)-7'-chloro-4-ethyl-5-hydroxy-3,9,9-trimethyl-11,11-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one

C33H43ClN2O5S — CID 126548907

About (3R,4R,5S,6E,20S)-7'-chloro-4-ethyl-5-hydroxy-3,9,9-trimethyl-11,11-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one

(3R,4R,5S,6E,20S)-7'-chloro-4-ethyl-5-hydroxy-3,9,9-trimethyl-11,11-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one (PubChem CID 126548907) has the molecular formula C33H43ClN2O5S and a molecular weight of 615.24 g/mol. Its IUPAC name is (3R,4R,5S,6E,20S)-7'-chloro-4-ethyl-5-hydroxy-3,9,9-trimethyl-11,11-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one.

Molecular Properties

• Compound Name: (3R,4R,5S,6E,20S)-7'-chloro-4-ethyl-5-hydroxy-3,9,9-trimethyl-11,11-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one
• PubChem CID: 126548907
• Molecular Formula: C33H43ClN2O5S
• Molecular Weight: 615.24 g/mol
• Exact Mass: 614.26
• IUPAC Name: (3R,4R,5S,6E,20S)-7'-chloro-4-ethyl-5-hydroxy-3,9,9-trimethyl-11,11-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one
• SMILES: CC[C@H]1[C@@H](O)/C=C/CC(C)(C)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C33H43ClN2O5S/c1-5-26-22(2)18-36-19-33(15-6-8-23-16-25(34)11-12-27(23)33)20-41-30-13-10-24(17-28(30)36)31(38)35-42(39,40)21-32(3,4)14-7-9-29(26)37/h7,9-13,16-17,22,26,29,37H,5-6,8,14-15,18-21H2,1-4H3,(H,35,38)/b9-7+/t22-,26+,29-,33-/m0/s1
• InChIKey: RLOAXDOBHNWCDH-VHHYDVPTSA-N
• XLogP: 5.88
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.24
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6E,20S)-7'-chloro-4-ethyl-5-hydroxy-3,9,9-trimethyl-11,11-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one?

The IUPAC name of (3R,4R,5S,6E,20S)-7'-chloro-4-ethyl-5-hydroxy-3,9,9-trimethyl-11,11-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one (CID 126548907) is (3R,4R,5S,6E,20S)-7'-chloro-4-ethyl-5-hydroxy-3,9,9-trimethyl-11,11-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one.

What is the SMILES notation for (3R,4R,5S,6E,20S)-7'-chloro-4-ethyl-5-hydroxy-3,9,9-trimethyl-11,11-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one?

The canonical SMILES for (3R,4R,5S,6E,20S)-7'-chloro-4-ethyl-5-hydroxy-3,9,9-trimethyl-11,11-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one is CC[C@H]1[C@@H](O)/C=C/CC(C)(C)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3R,4R,5S,6E,20S)-7'-chloro-4-ethyl-5-hydroxy-3,9,9-trimethyl-11,11-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one?

The InChIKey is RLOAXDOBHNWCDH-VHHYDVPTSA-N. The full InChI is InChI=1S/C33H43ClN2O5S/c1-5-26-22(2)18-36-19-33(15-6-8-23-16-25(34)11-12-27(23)33)20-41-30-13-10-24(17-28(30)36)31(38)35-42(39,40)21-32(3,4)14-7-9-29(26)37/h7,9-13,16-17,22,26,29,37H,5-6,8,14-15,18-21H2,1-4H3,(H,35,38)/b9-7+/t22-,26+,29-,33-/m0/s1.

What are the key properties of (3R,4R,5S,6E,20S)-7'-chloro-4-ethyl-5-hydroxy-3,9,9-trimethyl-11,11-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one?

(3R,4R,5S,6E,20S)-7'-chloro-4-ethyl-5-hydroxy-3,9,9-trimethyl-11,11-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one has a molecular weight of 615.24 g/mol, XLogP of 5.88, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S,6E,20S)-7'-chloro-4-ethyl-5-hydroxy-3,9,9-trimethyl-11,11-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one is sourced from PubChem (CID 126548907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).