(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-[2-(oxan-4-yl)ethoxy]-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

C39H51ClN2O6S — CID 162455608

About (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-[2-(oxan-4-yl)ethoxy]-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

(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-[2-(oxan-4-yl)ethoxy]-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 162455608) has the molecular formula C39H51ClN2O6S and a molecular weight of 711.37 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-[2-(oxan-4-yl)ethoxy]-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: (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-[2-(oxan-4-yl)ethoxy]-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: 162455608
• Molecular Formula: C39H51ClN2O6S
• Molecular Weight: 711.37 g/mol
• Exact Mass: 710.32
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-[2-(oxan-4-yl)ethoxy]-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: C[C@@H]1[C@@H](C)C/C=C\[C@H](OCCC2CCOCC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C39H51ClN2O6S/c1-26-5-3-7-36(47-20-16-28-14-18-46-19-15-28)33-11-8-31(33)23-42-24-39(17-4-6-29-21-32(40)10-12-34(29)39)25-48-37-13-9-30(22-35(37)42)38(43)41-49(44,45)27(26)2/h3,7,9-10,12-13,21-22,26-28,31,33,36H,4-6,8,11,14-20,23-25H2,1-2H3,(H,41,43)/b7-3-/t26-,27+,31-,33+,36-,39-/m0/s1
• InChIKey: GSBHSZOHQKGHLY-IYIVMODLSA-N
• XLogP: 7.09
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.37
LogP ≤ 5	7.09
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 (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-[2-(oxan-4-yl)ethoxy]-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 (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-[2-(oxan-4-yl)ethoxy]-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 162455608) is (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-[2-(oxan-4-yl)ethoxy]-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 (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-[2-(oxan-4-yl)ethoxy]-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 (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-[2-(oxan-4-yl)ethoxy]-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 C[C@@H]1[C@@H](C)C/C=C\[C@H](OCCC2CCOCC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-[2-(oxan-4-yl)ethoxy]-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 GSBHSZOHQKGHLY-IYIVMODLSA-N. The full InChI is InChI=1S/C39H51ClN2O6S/c1-26-5-3-7-36(47-20-16-28-14-18-46-19-15-28)33-11-8-31(33)23-42-24-39(17-4-6-29-21-32(40)10-12-34(29)39)25-48-37-13-9-30(22-35(37)42)38(43)41-49(44,45)27(26)2/h3,7,9-10,12-13,21-22,26-28,31,33,36H,4-6,8,11,14-20,23-25H2,1-2H3,(H,41,43)/b7-3-/t26-,27+,31-,33+,36-,39-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-[2-(oxan-4-yl)ethoxy]-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?

(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-[2-(oxan-4-yl)ethoxy]-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 711.37 g/mol, XLogP of 7.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-[2-(oxan-4-yl)ethoxy]-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 162455608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).