(3R,6R,7S,8E,11S,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one

C30H35ClN2O5S — CID 126732567

About (3R,6R,7S,8E,11S,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one

(3R,6R,7S,8E,11S,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one (PubChem CID 126732567) has the molecular formula C30H35ClN2O5S and a molecular weight of 571.14 g/mol. Its IUPAC name is (3R,6R,7S,8E,11S,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one.

Molecular Properties

• Compound Name: (3R,6R,7S,8E,11S,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one
• PubChem CID: 126732567
• Molecular Formula: C30H35ClN2O5S
• Molecular Weight: 571.14 g/mol
• Exact Mass: 570.20
• IUPAC Name: (3R,6R,7S,8E,11S,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one
• SMILES: C[C@H]1C/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C30H35ClN2O5S/c1-19-4-2-6-27(34)24-10-7-22(24)16-33-17-30(13-3-5-20-14-23(31)9-11-25(20)30)18-38-28-12-8-21(15-26(28)33)29(35)32-39(19,36)37/h2,6,8-9,11-12,14-15,19,22,24,27,34H,3-5,7,10,13,16-18H2,1H3,(H,32,35)/b6-2+/t19-,22-,24+,27-,30-/m0/s1
• InChIKey: RKMSSJONIDBYFC-JDBBFXQISA-N
• XLogP: 4.61
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.14
LogP ≤ 5	4.61
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,6R,7S,8E,11S,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one?

The IUPAC name of (3R,6R,7S,8E,11S,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one (CID 126732567) is (3R,6R,7S,8E,11S,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one.

What is the SMILES notation for (3R,6R,7S,8E,11S,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one?

The canonical SMILES for (3R,6R,7S,8E,11S,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one is C[C@H]1C/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (3R,6R,7S,8E,11S,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one?

The InChIKey is RKMSSJONIDBYFC-JDBBFXQISA-N. The full InChI is InChI=1S/C30H35ClN2O5S/c1-19-4-2-6-27(34)24-10-7-22(24)16-33-17-30(13-3-5-20-14-23(31)9-11-25(20)30)18-38-28-12-8-21(15-26(28)33)29(35)32-39(19,36)37/h2,6,8-9,11-12,14-15,19,22,24,27,34H,3-5,7,10,13,16-18H2,1H3,(H,32,35)/b6-2+/t19-,22-,24+,27-,30-/m0/s1.

What are the key properties of (3R,6R,7S,8E,11S,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one?

(3R,6R,7S,8E,11S,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one has a molecular weight of 571.14 g/mol, XLogP of 4.61, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,7S,8E,11S,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one is sourced from PubChem (CID 126732567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).