[(3'R,4S,6'R,7'S,8'Z,11'S)-7-chloro-16',16',18'-trioxospiro[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

C34H40ClN3O6S — CID 162456715

About [(3'R,4S,6'R,7'S,8'Z,11'S)-7-chloro-16',16',18'-trioxospiro[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'Z,11'S)-7-chloro-16',16',18'-trioxospiro[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 162456715) has the molecular formula C34H40ClN3O6S and a molecular weight of 654.23 g/mol. Its IUPAC name is [(3'R,4S,6'R,7'S,8'Z,11'S)-7-chloro-16',16',18'-trioxospiro[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'Z,11'S)-7-chloro-16',16',18'-trioxospiro[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: 162456715
• Molecular Formula: C34H40ClN3O6S
• Molecular Weight: 654.23 g/mol
• Exact Mass: 653.23
• IUPAC Name: [(3'R,4S,6'R,7'S,8'Z,11'S)-7-chloro-16',16',18'-trioxospiro[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: CC(=O)O[C@H]1/C=C\C[C@@H]2CCCN2S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C34H40ClN3O6S/c1-22(39)44-31-8-2-6-27-7-4-16-38(27)45(41,42)36-33(40)24-10-14-32-30(18-24)37(19-25-9-12-28(25)31)20-34(21-43-32)15-3-5-23-17-26(35)11-13-29(23)34/h2,8,10-11,13-14,17-18,25,27-28,31H,3-7,9,12,15-16,19-21H2,1H3,(H,36,40)/b8-2-/t25-,27+,28+,31-,34-/m0/s1
• InChIKey: AAIWINSPJACHND-NVLBEUHPSA-N
• XLogP: 5.17
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.23
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'Z,11'S)-7-chloro-16',16',18'-trioxospiro[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'Z,11'S)-7-chloro-16',16',18'-trioxospiro[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 162456715) is [(3'R,4S,6'R,7'S,8'Z,11'S)-7-chloro-16',16',18'-trioxospiro[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'Z,11'S)-7-chloro-16',16',18'-trioxospiro[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'Z,11'S)-7-chloro-16',16',18'-trioxospiro[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 CC(=O)O[C@H]1/C=C\C[C@@H]2CCCN2S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of [(3'R,4S,6'R,7'S,8'Z,11'S)-7-chloro-16',16',18'-trioxospiro[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 AAIWINSPJACHND-NVLBEUHPSA-N. The full InChI is InChI=1S/C34H40ClN3O6S/c1-22(39)44-31-8-2-6-27-7-4-16-38(27)45(41,42)36-33(40)24-10-14-32-30(18-24)37(19-25-9-12-28(25)31)20-34(21-43-32)15-3-5-23-17-26(35)11-13-29(23)34/h2,8,10-11,13-14,17-18,25,27-28,31H,3-7,9,12,15-16,19-21H2,1H3,(H,36,40)/b8-2-/t25-,27+,28+,31-,34-/m0/s1.

What are the key properties of [(3'R,4S,6'R,7'S,8'Z,11'S)-7-chloro-16',16',18'-trioxospiro[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'Z,11'S)-7-chloro-16',16',18'-trioxospiro[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 654.23 g/mol, XLogP of 5.17, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3'R,4S,6'R,7'S,8'Z,11'S)-7-chloro-16',16',18'-trioxospiro[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 162456715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).