bromomethylcyclopropane;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

C40H52BrClN2O5S3 — CID 157367542

About bromomethylcyclopropane;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

bromomethylcyclopropane;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 157367542) has the molecular formula C40H52BrClN2O5S3 and a molecular weight of 852.42 g/mol. Its IUPAC name is bromomethylcyclopropane;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: bromomethylcyclopropane;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 157367542
• Molecular Formula: C40H52BrClN2O5S3
• Molecular Weight: 852.42 g/mol
• Exact Mass: 850.19
• IUPAC Name: bromomethylcyclopropane;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: BrCC1CC1.C[C@@H]1[C@@H](C)C/C=C/[C@](O)(C2SCCCS2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C36H45ClN2O5S3.C4H7Br/c1-23-6-3-15-36(41,34-45-16-5-17-46-34)30-11-8-27(30)20-39-21-35(14-4-7-25-18-28(37)10-12-29(25)35)22-44-32-13-9-26(19-31(32)39)33(40)38-47(42,43)24(23)2;5-3-4-1-2-4/h3,9-10,12-13,15,18-19,23-24,27,30,34,41H,4-8,11,14,16-17,20-22H2,1-2H3,(H,38,40);4H,1-3H2/b15-3+;/t23-,24+,27-,30+,35-,36+;/m0./s1
• InChIKey: BJJFKZHLHSZLBJ-HGTLPJDXSA-N
• XLogP: 8.60
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.42
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bromomethylcyclopropane;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of bromomethylcyclopropane;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 157367542) is bromomethylcyclopropane;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for bromomethylcyclopropane;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for bromomethylcyclopropane;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is BrCC1CC1.C[C@@H]1[C@@H](C)C/C=C/[C@](O)(C2SCCCS2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of bromomethylcyclopropane;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is BJJFKZHLHSZLBJ-HGTLPJDXSA-N. The full InChI is InChI=1S/C36H45ClN2O5S3.C4H7Br/c1-23-6-3-15-36(41,34-45-16-5-17-46-34)30-11-8-27(30)20-39-21-35(14-4-7-25-18-28(37)10-12-29(25)35)22-44-32-13-9-26(19-31(32)39)33(40)38-47(42,43)24(23)2;5-3-4-1-2-4/h3,9-10,12-13,15,18-19,23-24,27,30,34,41H,4-8,11,14,16-17,20-22H2,1-2H3,(H,38,40);4H,1-3H2/b15-3+;/t23-,24+,27-,30+,35-,36+;/m0./s1.

What are the key properties of bromomethylcyclopropane;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

bromomethylcyclopropane;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 852.42 g/mol, XLogP of 8.60, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bromomethylcyclopropane;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 157367542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).