(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one

C30H35ClN2O6S — CID 146595534

About (3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one

(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one (PubChem CID 146595534) has the molecular formula C30H35ClN2O6S and a molecular weight of 587.14 g/mol. Its IUPAC name is (3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one.

Molecular Properties

• Compound Name: (3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one
• PubChem CID: 146595534
• Molecular Formula: C30H35ClN2O6S
• Molecular Weight: 587.14 g/mol
• Exact Mass: 586.19
• IUPAC Name: (3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one
• SMILES: CO[C@H]1/C=C/COCC(=O)NS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C30H35ClN2O6S/c1-37-27-5-3-13-38-17-29(34)32-40(35,36)23-8-11-28-26(15-23)33(16-21-6-9-24(21)27)18-30(19-39-28)12-2-4-20-14-22(31)7-10-25(20)30/h3,5,7-8,10-11,14-15,21,24,27H,2,4,6,9,12-13,16-19H2,1H3,(H,32,34)/b5-3+/t21-,24+,27-,30-/m0/s1
• InChIKey: DYZREVKDSJXKLH-FZWSHWEYSA-N
• XLogP: 4.25
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.14
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,22S)-7'-chloro-7-methoxy-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one?

The IUPAC name of (3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one (CID 146595534) is (3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one.

What is the SMILES notation for (3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one?

The canonical SMILES for (3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one is CO[C@H]1/C=C/COCC(=O)NS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one?

The InChIKey is DYZREVKDSJXKLH-FZWSHWEYSA-N. The full InChI is InChI=1S/C30H35ClN2O6S/c1-37-27-5-3-13-38-17-29(34)32-40(35,36)23-8-11-28-26(15-23)33(16-21-6-9-24(21)27)18-30(19-39-28)12-2-4-20-14-22(31)7-10-25(20)30/h3,5,7-8,10-11,14-15,21,24,27H,2,4,6,9,12-13,16-19H2,1H3,(H,32,34)/b5-3+/t21-,24+,27-,30-/m0/s1.

What are the key properties of (3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one?

(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one has a molecular weight of 587.14 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one is sourced from PubChem (CID 146595534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).