acetamide;(4S,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-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;oxolan-2-one

C39H52ClN3O7S — CID 142443424

About acetamide;(4S,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-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;oxolan-2-one

acetamide;(4S,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-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;oxolan-2-one (PubChem CID 142443424) has the molecular formula C39H52ClN3O7S and a molecular weight of 742.38 g/mol. Its IUPAC name is acetamide;(4S,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-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;oxolan-2-one.

Molecular Properties

• Compound Name: acetamide;(4S,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-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;oxolan-2-one
• PubChem CID: 142443424
• Molecular Formula: C39H52ClN3O7S
• Molecular Weight: 742.38 g/mol
• Exact Mass: 741.32
• IUPAC Name: acetamide;(4S,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-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;oxolan-2-one
• SMILES: CC(N)=O.COC1/C=C/CC(C)C(C)S(=O)NC(=O)c2ccc3c(c2)N(CC2CCC21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.O=C1CCCO1
• InChI: InChI=1S/C33H41ClN2O4S.C4H6O2.C2H5NO/c1-21-6-4-8-30(39-3)27-12-9-25(27)18-36-19-33(15-5-7-23-16-26(34)11-13-28(23)33)20-40-31-14-10-24(17-29(31)36)32(37)35-41(38)22(21)2;5-4-2-1-3-6-4;1-2(3)4/h4,8,10-11,13-14,16-17,21-22,25,27,30H,5-7,9,12,15,18-20H2,1-3H3,(H,35,37);1-3H2;1H3,(H2,3,4)/b8-4+;;/t21?,22?,25?,27?,30?,33-,41?;;/m0../s1
• InChIKey: JXAWTGKMMBMWTA-XLGPERMTSA-N
• XLogP: 6.05
• TPSA: 137.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.38
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
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 acetamide;(4S,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-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;oxolan-2-one?

The IUPAC name of acetamide;(4S,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-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;oxolan-2-one (CID 142443424) is acetamide;(4S,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-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;oxolan-2-one.

What is the SMILES notation for acetamide;(4S,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-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;oxolan-2-one?

The canonical SMILES for acetamide;(4S,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-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;oxolan-2-one is CC(N)=O.COC1/C=C/CC(C)C(C)S(=O)NC(=O)c2ccc3c(c2)N(CC2CCC21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.O=C1CCCO1.

What is the InChIKey of acetamide;(4S,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-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;oxolan-2-one?

The InChIKey is JXAWTGKMMBMWTA-XLGPERMTSA-N. The full InChI is InChI=1S/C33H41ClN2O4S.C4H6O2.C2H5NO/c1-21-6-4-8-30(39-3)27-12-9-25(27)18-36-19-33(15-5-7-23-16-26(34)11-13-28(23)33)20-40-31-14-10-24(17-29(31)36)32(37)35-41(38)22(21)2;5-4-2-1-3-6-4;1-2(3)4/h4,8,10-11,13-14,16-17,21-22,25,27,30H,5-7,9,12,15,18-20H2,1-3H3,(H,35,37);1-3H2;1H3,(H2,3,4)/b8-4+;;/t21?,22?,25?,27?,30?,33-,41?;;/m0../s1.

What are the key properties of acetamide;(4S,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-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;oxolan-2-one?

acetamide;(4S,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-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;oxolan-2-one has a molecular weight of 742.38 g/mol, XLogP of 6.05, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetamide;(4S,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-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;oxolan-2-one is sourced from PubChem (CID 142443424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).