(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(3,3-difluoroazetidin-1-yl)methyl]-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one

C37H48ClF2N3O4S — CID 157247858

About (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(3,3-difluoroazetidin-1-yl)methyl]-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one

(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(3,3-difluoroazetidin-1-yl)methyl]-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one (PubChem CID 157247858) has the molecular formula C37H48ClF2N3O4S and a molecular weight of 704.32 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(3,3-difluoroazetidin-1-yl)methyl]-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(3,3-difluoroazetidin-1-yl)methyl]-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
• PubChem CID: 157247858
• Molecular Formula: C37H48ClF2N3O4S
• Molecular Weight: 704.32 g/mol
• Exact Mass: 703.30
• IUPAC Name: (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(3,3-difluoroazetidin-1-yl)methyl]-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@](O)(CN2CC(F)(F)C2)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C37H48ClF2N3O4S/c1-24-6-4-15-36(45,20-42-21-37(39,40)22-42)31-11-8-28(31)18-43-19-35(14-5-7-26-16-29(38)10-12-30(26)35)23-47-33-13-9-27(17-32(33)43)34(44)41-48(3,46)25(24)2/h9-10,12-13,16-17,24-25,28,31,45H,3-8,11,14-15,18-23H2,1-2H3,(H,41,44,46)/t24-,25+,28-,31+,35-,36+,48?/m0/s1
• InChIKey: OQQMEHPUQXBXDQ-HTJBJTKYSA-N
• XLogP: 6.09
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.32
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(3,3-difluoroazetidin-1-yl)methyl]-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one (CID 157247858) is (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(3,3-difluoroazetidin-1-yl)methyl]-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one.

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

The canonical SMILES for (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(3,3-difluoroazetidin-1-yl)methyl]-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@](O)(CN2CC(F)(F)C2)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

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

The InChIKey is OQQMEHPUQXBXDQ-HTJBJTKYSA-N. The full InChI is InChI=1S/C37H48ClF2N3O4S/c1-24-6-4-15-36(45,20-42-21-37(39,40)22-42)31-11-8-28(31)18-43-19-35(14-5-7-26-16-29(38)10-12-30(26)35)23-47-33-13-9-27(17-32(33)43)34(44)41-48(3,46)25(24)2/h9-10,12-13,16-17,24-25,28,31,45H,3-8,11,14-15,18-23H2,1-2H3,(H,41,44,46)/t24-,25+,28-,31+,35-,36+,48?/m0/s1.

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

(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(3,3-difluoroazetidin-1-yl)methyl]-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one has a molecular weight of 704.32 g/mol, XLogP of 6.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(3,3-difluoroazetidin-1-yl)methyl]-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one is sourced from PubChem (CID 157247858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).