(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[3-(3-methoxy-3-methylcyclobutyl)-2-oxopropyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one

C41H53ClN2O6S — CID 153148964

About (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[3-(3-methoxy-3-methylcyclobutyl)-2-oxopropyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one

(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[3-(3-methoxy-3-methylcyclobutyl)-2-oxopropyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (PubChem CID 153148964) has the molecular formula C41H53ClN2O6S and a molecular weight of 737.40 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[3-(3-methoxy-3-methylcyclobutyl)-2-oxopropyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[3-(3-methoxy-3-methylcyclobutyl)-2-oxopropyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
• PubChem CID: 153148964
• Molecular Formula: C41H53ClN2O6S
• Molecular Weight: 737.40 g/mol
• Exact Mass: 736.33
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[3-(3-methoxy-3-methylcyclobutyl)-2-oxopropyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
• SMILES: CO[C@H]1/C=C/C[C@H](C)C[S@@](=O)(CC(=O)CC2CC(C)(OC)C2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C41H53ClN2O6S/c1-27-7-5-9-37(48-3)34-13-10-31(34)22-44-25-41(16-6-8-29-18-32(42)12-14-35(29)41)26-50-38-15-11-30(19-36(38)44)39(46)43-51(47,23-27)24-33(45)17-28-20-40(2,21-28)49-4/h5,9,11-12,14-15,18-19,27-28,31,34,37H,6-8,10,13,16-17,20-26H2,1-4H3/b9-5+/t27-,28?,31-,34+,37-,40?,41-,51+/m0/s1
• InChIKey: WACFXYOGNHIDLZ-OVYSHYFESA-N
• XLogP: 7.83
• TPSA: 94.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.40
LogP ≤ 5	7.83
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,11'S,13'R)-7-chloro-7'-methoxy-13'-[3-(3-methoxy-3-methylcyclobutyl)-2-oxopropyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[3-(3-methoxy-3-methylcyclobutyl)-2-oxopropyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (CID 153148964) is (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[3-(3-methoxy-3-methylcyclobutyl)-2-oxopropyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[3-(3-methoxy-3-methylcyclobutyl)-2-oxopropyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[3-(3-methoxy-3-methylcyclobutyl)-2-oxopropyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is CO[C@H]1/C=C/C[C@H](C)C[S@@](=O)(CC(=O)CC2CC(C)(OC)C2)=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,11'S,13'R)-7-chloro-7'-methoxy-13'-[3-(3-methoxy-3-methylcyclobutyl)-2-oxopropyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The InChIKey is WACFXYOGNHIDLZ-OVYSHYFESA-N. The full InChI is InChI=1S/C41H53ClN2O6S/c1-27-7-5-9-37(48-3)34-13-10-31(34)22-44-25-41(16-6-8-29-18-32(42)12-14-35(29)41)26-50-38-15-11-30(19-36(38)44)39(46)43-51(47,23-27)24-33(45)17-28-20-40(2,21-28)49-4/h5,9,11-12,14-15,18-19,27-28,31,34,37H,6-8,10,13,16-17,20-26H2,1-4H3/b9-5+/t27-,28?,31-,34+,37-,40?,41-,51+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[3-(3-methoxy-3-methylcyclobutyl)-2-oxopropyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[3-(3-methoxy-3-methylcyclobutyl)-2-oxopropyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one has a molecular weight of 737.40 g/mol, XLogP of 7.83, 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,11'S,13'R)-7-chloro-7'-methoxy-13'-[3-(3-methoxy-3-methylcyclobutyl)-2-oxopropyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is sourced from PubChem (CID 153148964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).