(3'R,4S,6'R,7'S,8'E,12'R)-7'-[2-(azetidin-1-yl)-2-oxoethoxy]-7-chloro-12'-ethyl-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-8,16(25),17,19(24)-tetraene]-15'-one

C38H48ClN3O5S — CID 159669902

About (3'R,4S,6'R,7'S,8'E,12'R)-7'-[2-(azetidin-1-yl)-2-oxoethoxy]-7-chloro-12'-ethyl-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-8,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'S,8'E,12'R)-7'-[2-(azetidin-1-yl)-2-oxoethoxy]-7-chloro-12'-ethyl-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-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 159669902) has the molecular formula C38H48ClN3O5S and a molecular weight of 694.34 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,12'R)-7'-[2-(azetidin-1-yl)-2-oxoethoxy]-7-chloro-12'-ethyl-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-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,12'R)-7'-[2-(azetidin-1-yl)-2-oxoethoxy]-7-chloro-12'-ethyl-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-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 159669902
• Molecular Formula: C38H48ClN3O5S
• Molecular Weight: 694.34 g/mol
• Exact Mass: 693.30
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,12'R)-7'-[2-(azetidin-1-yl)-2-oxoethoxy]-7-chloro-12'-ethyl-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-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCC(=O)N2CCC2)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C38H48ClN3O5S/c1-3-30-9-4-5-10-34(46-23-36(43)41-18-7-19-41)31-14-11-28(31)22-42-24-38(17-6-8-26-20-29(39)13-15-32(26)38)25-47-35-16-12-27(21-33(35)42)37(44)40-48(30,2)45/h5,10,12-13,15-16,20-21,28,30-31,34H,2-4,6-9,11,14,17-19,22-25H2,1H3,(H,40,44,45)/b10-5+/t28-,30+,31+,34-,38-,48?/m0/s1
• InChIKey: PSGFLOAIJKRHFO-VUNCDIMPSA-N
• XLogP: 5.95
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.34
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,12'R)-7'-[2-(azetidin-1-yl)-2-oxoethoxy]-7-chloro-12'-ethyl-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-8,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,12'R)-7'-[2-(azetidin-1-yl)-2-oxoethoxy]-7-chloro-12'-ethyl-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-8,16(25),17,19(24)-tetraene]-15'-one (CID 159669902) is (3'R,4S,6'R,7'S,8'E,12'R)-7'-[2-(azetidin-1-yl)-2-oxoethoxy]-7-chloro-12'-ethyl-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-8,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,12'R)-7'-[2-(azetidin-1-yl)-2-oxoethoxy]-7-chloro-12'-ethyl-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-8,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,12'R)-7'-[2-(azetidin-1-yl)-2-oxoethoxy]-7-chloro-12'-ethyl-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-8,16(25),17,19(24)-tetraene]-15'-one is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCC(=O)N2CCC2)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,12'R)-7'-[2-(azetidin-1-yl)-2-oxoethoxy]-7-chloro-12'-ethyl-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-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is PSGFLOAIJKRHFO-VUNCDIMPSA-N. The full InChI is InChI=1S/C38H48ClN3O5S/c1-3-30-9-4-5-10-34(46-23-36(43)41-18-7-19-41)31-14-11-28(31)22-42-24-38(17-6-8-26-20-29(39)13-15-32(26)38)25-47-35-16-12-27(21-33(35)42)37(44)40-48(30,2)45/h5,10,12-13,15-16,20-21,28,30-31,34H,2-4,6-9,11,14,17-19,22-25H2,1H3,(H,40,44,45)/b10-5+/t28-,30+,31+,34-,38-,48?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,12'R)-7'-[2-(azetidin-1-yl)-2-oxoethoxy]-7-chloro-12'-ethyl-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-8,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'R,7'S,8'E,12'R)-7'-[2-(azetidin-1-yl)-2-oxoethoxy]-7-chloro-12'-ethyl-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-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 694.34 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,12'R)-7'-[2-(azetidin-1-yl)-2-oxoethoxy]-7-chloro-12'-ethyl-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-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 159669902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).