[(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-16'-methylidene-16',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,15,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-7'-yl] acetate

C35H42ClN3O5S — CID 160943407

About [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-16'-methylidene-16',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,15,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-7'-yl] acetate

[(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-16'-methylidene-16',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,15,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-7'-yl] acetate (PubChem CID 160943407) has the molecular formula C35H42ClN3O5S and a molecular weight of 652.26 g/mol. Its IUPAC name is [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-16'-methylidene-16',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,15,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-7'-yl] acetate.

Molecular Properties

• Compound Name: [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-16'-methylidene-16',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,15,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-7'-yl] acetate
• PubChem CID: 160943407
• Molecular Formula: C35H42ClN3O5S
• Molecular Weight: 652.26 g/mol
• Exact Mass: 651.25
• IUPAC Name: [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-16'-methylidene-16',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,15,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-7'-yl] acetate
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC(C)=O)/C=C/C[C@H]2CCCN21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C35H42ClN3O5S/c1-23(40)44-32-9-3-7-28-8-5-17-39(28)45(2,42)37-34(41)25-11-15-33-31(19-25)38(20-26-10-13-29(26)32)21-35(22-43-33)16-4-6-24-18-27(36)12-14-30(24)35/h3,9,11-12,14-15,18-19,26,28-29,32H,2,4-8,10,13,16-17,20-22H2,1H3,(H,37,41,42)/b9-3+/t26-,28-,29+,32-,35-,45?/m0/s1
• InChIKey: GFELEAGILPCQSW-NHOIFIRWSA-N
• XLogP: 5.47
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.26
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-16'-methylidene-16',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,15,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-7'-yl] acetate?

The IUPAC name of [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-16'-methylidene-16',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,15,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-7'-yl] acetate (CID 160943407) is [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-16'-methylidene-16',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,15,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-7'-yl] acetate.

What is the SMILES notation for [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-16'-methylidene-16',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,15,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-7'-yl] acetate?

The canonical SMILES for [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-16'-methylidene-16',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,15,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-7'-yl] acetate is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC(C)=O)/C=C/C[C@H]2CCCN21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-16'-methylidene-16',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,15,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-7'-yl] acetate?

The InChIKey is GFELEAGILPCQSW-NHOIFIRWSA-N. The full InChI is InChI=1S/C35H42ClN3O5S/c1-23(40)44-32-9-3-7-28-8-5-17-39(28)45(2,42)37-34(41)25-11-15-33-31(19-25)38(20-26-10-13-29(26)32)21-35(22-43-33)16-4-6-24-18-27(36)12-14-30(24)35/h3,9,11-12,14-15,18-19,26,28-29,32H,2,4-8,10,13,16-17,20-22H2,1H3,(H,37,41,42)/b9-3+/t26-,28-,29+,32-,35-,45?/m0/s1.

What are the key properties of [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-16'-methylidene-16',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,15,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-7'-yl] acetate?

[(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-16'-methylidene-16',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,15,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-7'-yl] acetate has a molecular weight of 652.26 g/mol, XLogP of 5.47, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-16'-methylidene-16',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,15,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-7'-yl] acetate is sourced from PubChem (CID 160943407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).