(3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-oxo-13'-(2-oxo-4-pyridin-2-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one

C40H46ClN3O5S — CID 148735208

About (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-oxo-13'-(2-oxo-4-pyridin-2-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one

(3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-oxo-13'-(2-oxo-4-pyridin-2-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (PubChem CID 148735208) has the molecular formula C40H46ClN3O5S and a molecular weight of 716.34 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-oxo-13'-(2-oxo-4-pyridin-2-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-oxo-13'-(2-oxo-4-pyridin-2-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
• PubChem CID: 148735208
• Molecular Formula: C40H46ClN3O5S
• Molecular Weight: 716.34 g/mol
• Exact Mass: 715.28
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-oxo-13'-(2-oxo-4-pyridin-2-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
• SMILES: CO[C@H]1/C=C/CCC[S@@](=O)(CC(=O)CCc2ccccn2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C40H46ClN3O5S/c1-48-37-10-3-2-6-21-50(47,25-33(45)15-14-32-9-4-5-20-42-32)43-39(46)29-12-18-38-36(23-29)44(24-30-11-16-34(30)37)26-40(27-49-38)19-7-8-28-22-31(41)13-17-35(28)40/h3-5,9-10,12-13,17-18,20,22-23,30,34,37H,2,6-8,11,14-16,19,21,24-27H2,1H3/b10-3+/t30-,34+,37-,40-,50+/m0/s1
• InChIKey: OBTMIDHALPOAKC-HKURJGFMSA-N
• XLogP: 7.41
• TPSA: 98.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.34
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
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'E,13'R)-7-chloro-7'-methoxy-13'-oxo-13'-(2-oxo-4-pyridin-2-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-oxo-13'-(2-oxo-4-pyridin-2-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (CID 148735208) is (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-oxo-13'-(2-oxo-4-pyridin-2-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-oxo-13'-(2-oxo-4-pyridin-2-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-oxo-13'-(2-oxo-4-pyridin-2-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is CO[C@H]1/C=C/CCC[S@@](=O)(CC(=O)CCc2ccccn2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-oxo-13'-(2-oxo-4-pyridin-2-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The InChIKey is OBTMIDHALPOAKC-HKURJGFMSA-N. The full InChI is InChI=1S/C40H46ClN3O5S/c1-48-37-10-3-2-6-21-50(47,25-33(45)15-14-32-9-4-5-20-42-32)43-39(46)29-12-18-38-36(23-29)44(24-30-11-16-34(30)37)26-40(27-49-38)19-7-8-28-22-31(41)13-17-35(28)40/h3-5,9-10,12-13,17-18,20,22-23,30,34,37H,2,6-8,11,14-16,19,21,24-27H2,1H3/b10-3+/t30-,34+,37-,40-,50+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-oxo-13'-(2-oxo-4-pyridin-2-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

(3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-oxo-13'-(2-oxo-4-pyridin-2-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one has a molecular weight of 716.34 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 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'E,13'R)-7-chloro-7'-methoxy-13'-oxo-13'-(2-oxo-4-pyridin-2-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is sourced from PubChem (CID 148735208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).