(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-[2-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]-2-oxoethyl]-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

C41H50N4O5S — CID 157394930

About (3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-[2-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]-2-oxoethyl]-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,13'R)-7'-methoxy-7-methyl-13'-[2-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]-2-oxoethyl]-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 157394930) has the molecular formula C41H50N4O5S and a molecular weight of 710.94 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-[2-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]-2-oxoethyl]-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,13'R)-7'-methoxy-7-methyl-13'-[2-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]-2-oxoethyl]-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: 157394930
• Molecular Formula: C41H50N4O5S
• Molecular Weight: 710.94 g/mol
• Exact Mass: 710.35
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-[2-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]-2-oxoethyl]-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/CCC[S@@](=O)(CC(=O)[C@H]2C[C@@H]2c2ccnn2C)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3
• InChI: InChI=1S/C41H50N4O5S/c1-27-10-14-34-28(20-27)8-7-17-41(34)25-45-23-30-11-13-31(30)38(49-3)9-5-4-6-19-51(48,24-37(46)33-22-32(33)35-16-18-42-44(35)2)43-40(47)29-12-15-39(50-26-41)36(45)21-29/h5,9-10,12,14-16,18,20-21,30-33,38H,4,6-8,11,13,17,19,22-26H2,1-3H3/b9-5+/t30-,31+,32-,33-,38-,41-,51+/m0/s1
• InChIKey: ATDTUOHXJVOQDS-MUOOCNPLSA-N
• XLogP: 6.57
• 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	710.94
LogP ≤ 5	6.57
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,13'R)-7'-methoxy-7-methyl-13'-[2-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]-2-oxoethyl]-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,13'R)-7'-methoxy-7-methyl-13'-[2-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]-2-oxoethyl]-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 157394930) is (3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-[2-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]-2-oxoethyl]-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,13'R)-7'-methoxy-7-methyl-13'-[2-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]-2-oxoethyl]-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,13'R)-7'-methoxy-7-methyl-13'-[2-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]-2-oxoethyl]-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/CCC[S@@](=O)(CC(=O)[C@H]2C[C@@H]2c2ccnn2C)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-[2-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]-2-oxoethyl]-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 ATDTUOHXJVOQDS-MUOOCNPLSA-N. The full InChI is InChI=1S/C41H50N4O5S/c1-27-10-14-34-28(20-27)8-7-17-41(34)25-45-23-30-11-13-31(30)38(49-3)9-5-4-6-19-51(48,24-37(46)33-22-32(33)35-16-18-42-44(35)2)43-40(47)29-12-15-39(50-26-41)36(45)21-29/h5,9-10,12,14-16,18,20-21,30-33,38H,4,6-8,11,13,17,19,22-26H2,1-3H3/b9-5+/t30-,31+,32-,33-,38-,41-,51+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-[2-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]-2-oxoethyl]-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,13'R)-7'-methoxy-7-methyl-13'-[2-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]-2-oxoethyl]-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 710.94 g/mol, XLogP of 6.57, 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,13'R)-7'-methoxy-7-methyl-13'-[2-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]-2-oxoethyl]-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 157394930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).