(4S,7'R,8'E)-7'-methoxy-11',12'-dimethyl-7'-[(3-methyl-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

C42H56N4O6S — CID 142443485

About (4S,7'R,8'E)-7'-methoxy-11',12'-dimethyl-7'-[(3-methyl-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

(4S,7'R,8'E)-7'-methoxy-11',12'-dimethyl-7'-[(3-methyl-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 142443485) has the molecular formula C42H56N4O6S and a molecular weight of 745.00 g/mol. Its IUPAC name is (4S,7'R,8'E)-7'-methoxy-11',12'-dimethyl-7'-[(3-methyl-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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: (4S,7'R,8'E)-7'-methoxy-11',12'-dimethyl-7'-[(3-methyl-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 142443485
• Molecular Formula: C42H56N4O6S
• Molecular Weight: 745.00 g/mol
• Exact Mass: 744.39
• IUPAC Name: (4S,7'R,8'E)-7'-methoxy-11',12'-dimethyl-7'-[(3-methyl-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: CO[C@]1(CN2CCN3C(=O)C(C)OCC3C2)/C=C/CC(C)C(C)S(=O)NC(=O)c2ccc3c(c2)N(CC2CCC21)C[C@@]1(CCCc2ccccc21)CO3
• InChI: InChI=1S/C42H56N4O6S/c1-28-9-7-18-42(50-4,26-44-19-20-46-34(23-44)24-51-29(2)40(46)48)36-15-13-33(36)22-45-25-41(17-8-11-31-10-5-6-12-35(31)41)27-52-38-16-14-32(21-37(38)45)39(47)43-53(49)30(28)3/h5-7,10,12,14,16,18,21,28-30,33-34,36H,8-9,11,13,15,17,19-20,22-27H2,1-4H3,(H,43,47)/b18-7+/t28?,29?,30?,33?,34?,36?,41-,42-,53?/m0/s1
• InChIKey: ZSCZELLBQXLRRH-GSXSBMKLSA-N
• XLogP: 4.88
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.00
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
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 (4S,7'R,8'E)-7'-methoxy-11',12'-dimethyl-7'-[(3-methyl-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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 (4S,7'R,8'E)-7'-methoxy-11',12'-dimethyl-7'-[(3-methyl-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 142443485) is (4S,7'R,8'E)-7'-methoxy-11',12'-dimethyl-7'-[(3-methyl-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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 (4S,7'R,8'E)-7'-methoxy-11',12'-dimethyl-7'-[(3-methyl-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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 (4S,7'R,8'E)-7'-methoxy-11',12'-dimethyl-7'-[(3-methyl-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is CO[C@]1(CN2CCN3C(=O)C(C)OCC3C2)/C=C/CC(C)C(C)S(=O)NC(=O)c2ccc3c(c2)N(CC2CCC21)C[C@@]1(CCCc2ccccc21)CO3.

What is the InChIKey of (4S,7'R,8'E)-7'-methoxy-11',12'-dimethyl-7'-[(3-methyl-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is ZSCZELLBQXLRRH-GSXSBMKLSA-N. The full InChI is InChI=1S/C42H56N4O6S/c1-28-9-7-18-42(50-4,26-44-19-20-46-34(23-44)24-51-29(2)40(46)48)36-15-13-33(36)22-45-25-41(17-8-11-31-10-5-6-12-35(31)41)27-52-38-16-14-32(21-37(38)45)39(47)43-53(49)30(28)3/h5-7,10,12,14,16,18,21,28-30,33-34,36H,8-9,11,13,15,17,19-20,22-27H2,1-4H3,(H,43,47)/b18-7+/t28?,29?,30?,33?,34?,36?,41-,42-,53?/m0/s1.

What are the key properties of (4S,7'R,8'E)-7'-methoxy-11',12'-dimethyl-7'-[(3-methyl-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

(4S,7'R,8'E)-7'-methoxy-11',12'-dimethyl-7'-[(3-methyl-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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 745.00 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7'R,8'E)-7'-methoxy-11',12'-dimethyl-7'-[(3-methyl-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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 142443485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).