(3'R,4S,6'R,7'S,8'E,11'S,12'R,13'S)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11',12'-dimethyl-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

C40H49ClN4O5S — CID 157061629

About (3'R,4S,6'R,7'S,8'E,11'S,12'R,13'S)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11',12'-dimethyl-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,12'R,13'S)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11',12'-dimethyl-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 157061629) has the molecular formula C40H49ClN4O5S and a molecular weight of 733.38 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R,13'S)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11',12'-dimethyl-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,12'R,13'S)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11',12'-dimethyl-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: 157061629
• Molecular Formula: C40H49ClN4O5S
• Molecular Weight: 733.38 g/mol
• Exact Mass: 732.31
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R,13'S)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11',12'-dimethyl-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: CCn1cc(C(=O)C[S@@]2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)[C@H]2C)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)cn1
• InChI: InChI=1S/C40H49ClN4O5S/c1-5-45-22-31(20-42-45)36(46)23-51(48)27(3)26(2)8-6-10-37(49-4)33-14-11-30(33)21-44-24-40(17-7-9-28-18-32(41)13-15-34(28)40)25-50-38-16-12-29(19-35(38)44)39(47)43-51/h6,10,12-13,15-16,18-20,22,26-27,30,33,37H,5,7-9,11,14,17,21,23-25H2,1-4H3/b10-6+/t26-,27+,30-,33+,37-,40-,51-/m0/s1
• InChIKey: ABJZQBXDJQCKJN-VLDCXVIBSA-N
• XLogP: 7.55
• TPSA: 103.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.38
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,12'R,13'S)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11',12'-dimethyl-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,12'R,13'S)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11',12'-dimethyl-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 157061629) is (3'R,4S,6'R,7'S,8'E,11'S,12'R,13'S)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11',12'-dimethyl-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,12'R,13'S)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11',12'-dimethyl-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,12'R,13'S)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11',12'-dimethyl-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 CCn1cc(C(=O)C[S@@]2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)[C@H]2C)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)cn1.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'S,12'R,13'S)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11',12'-dimethyl-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 ABJZQBXDJQCKJN-VLDCXVIBSA-N. The full InChI is InChI=1S/C40H49ClN4O5S/c1-5-45-22-31(20-42-45)36(46)23-51(48)27(3)26(2)8-6-10-37(49-4)33-14-11-30(33)21-44-24-40(17-7-9-28-18-32(41)13-15-34(28)40)25-50-38-16-12-29(19-35(38)44)39(47)43-51/h6,10,12-13,15-16,18-20,22,26-27,30,33,37H,5,7-9,11,14,17,21,23-25H2,1-4H3/b10-6+/t26-,27+,30-,33+,37-,40-,51-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R,13'S)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11',12'-dimethyl-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,12'R,13'S)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11',12'-dimethyl-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 733.38 g/mol, XLogP of 7.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S,12'R,13'S)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11',12'-dimethyl-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 157061629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).