(3R,6R,7S,8E,22S)-7'-chloro-7-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-12,12-dimethyl-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

C37H47ClFN3O6S — CID 146545466

About (3R,6R,7S,8E,22S)-7'-chloro-7-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-12,12-dimethyl-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-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-12,12-dimethyl-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 146545466) has the molecular formula C37H47ClFN3O6S and a molecular weight of 716.32 g/mol. Its IUPAC name is (3R,6R,7S,8E,22S)-7'-chloro-7-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-12,12-dimethyl-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-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-12,12-dimethyl-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: 146545466
• Molecular Formula: C37H47ClFN3O6S
• Molecular Weight: 716.32 g/mol
• Exact Mass: 715.29
• IUPAC Name: (3R,6R,7S,8E,22S)-7'-chloro-7-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-12,12-dimethyl-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: CC1(C)OC/C=C/[C@H](OCCN2CC[C@H](F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)NC1=O
• InChI: InChI=1S/C37H47ClFN3O6S/c1-36(2)35(43)40-49(44,45)29-9-12-34-32(20-29)42(23-37(24-47-34)14-3-5-25-19-27(38)8-11-31(25)37)21-26-7-10-30(26)33(6-4-17-48-36)46-18-16-41-15-13-28(39)22-41/h4,6,8-9,11-12,19-20,26,28,30,33H,3,5,7,10,13-18,21-24H2,1-2H3,(H,40,43)/b6-4+/t26-,28-,30+,33-,37-/m0/s1
• InChIKey: KYMQYHZMLKURBL-GQFYGKKQSA-N
• XLogP: 5.44
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.32
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-12,12-dimethyl-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-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-12,12-dimethyl-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 146545466) is (3R,6R,7S,8E,22S)-7'-chloro-7-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-12,12-dimethyl-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-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-12,12-dimethyl-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-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-12,12-dimethyl-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 CC1(C)OC/C=C/[C@H](OCCN2CC[C@H](F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)NC1=O.

What is the InChIKey of (3R,6R,7S,8E,22S)-7'-chloro-7-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-12,12-dimethyl-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 KYMQYHZMLKURBL-GQFYGKKQSA-N. The full InChI is InChI=1S/C37H47ClFN3O6S/c1-36(2)35(43)40-49(44,45)29-9-12-34-32(20-29)42(23-37(24-47-34)14-3-5-25-19-27(38)8-11-31(25)37)21-26-7-10-30(26)33(6-4-17-48-36)46-18-16-41-15-13-28(39)22-41/h4,6,8-9,11-12,19-20,26,28,30,33H,3,5,7,10,13-18,21-24H2,1-2H3,(H,40,43)/b6-4+/t26-,28-,30+,33-,37-/m0/s1.

What are the key properties of (3R,6R,7S,8E,22S)-7'-chloro-7-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-12,12-dimethyl-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-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-12,12-dimethyl-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 716.32 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,7S,8E,22S)-7'-chloro-7-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-12,12-dimethyl-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 146545466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).