[(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate

C38H48ClN3O7S — CID 158501090

About [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate

[(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate (PubChem CID 158501090) has the molecular formula C38H48ClN3O7S and a molecular weight of 726.34 g/mol. Its IUPAC name is [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate
• PubChem CID: 158501090
• Molecular Formula: C38H48ClN3O7S
• Molecular Weight: 726.34 g/mol
• Exact Mass: 725.29
• IUPAC Name: [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate
• SMILES: CN1CC[C@@H](NC(=O)O[C@H]2/C=C/COC(C)(C)C(=O)CS(=O)(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)C1
• InChI: InChI=1S/C38H48ClN3O7S/c1-37(2)35(43)22-50(45,46)29-10-13-34-32(19-29)42(23-38(24-47-34)15-4-6-25-18-27(39)9-12-31(25)38)20-26-8-11-30(26)33(7-5-17-48-37)49-36(44)40-28-14-16-41(3)21-28/h5,7,9-10,12-13,18-19,26,28,30,33H,4,6,8,11,14-17,20-24H2,1-3H3,(H,40,44)/b7-5+/t26-,28+,30+,33-,38-/m0/s1
• InChIKey: HJXDEKVJPUGKQN-BXQRMXMYSA-N
• XLogP: 5.35
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.34
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate?

The IUPAC name of [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate (CID 158501090) is [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate.

What is the SMILES notation for [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate?

The canonical SMILES for [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate is CN1CC[C@@H](NC(=O)O[C@H]2/C=C/COC(C)(C)C(=O)CS(=O)(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)C1.

What is the InChIKey of [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate?

The InChIKey is HJXDEKVJPUGKQN-BXQRMXMYSA-N. The full InChI is InChI=1S/C38H48ClN3O7S/c1-37(2)35(43)22-50(45,46)29-10-13-34-32(19-29)42(23-38(24-47-34)15-4-6-25-18-27(39)9-12-31(25)38)20-26-8-11-30(26)33(7-5-17-48-37)49-36(44)40-28-14-16-41(3)21-28/h5,7,9-10,12-13,18-19,26,28,30,33H,4,6,8,11,14-17,20-24H2,1-3H3,(H,40,44)/b7-5+/t26-,28+,30+,33-,38-/m0/s1.

What are the key properties of [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate?

[(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate has a molecular weight of 726.34 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 158501090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).