[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl] carbamate

C33H40ClN3O6S — CID 158174586

About [(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl] carbamate

[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl] carbamate (PubChem CID 158174586) has the molecular formula C33H40ClN3O6S and a molecular weight of 642.22 g/mol. Its IUPAC name is [(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl] carbamate.

Molecular Properties

• Compound Name: [(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl] carbamate
• PubChem CID: 158174586
• Molecular Formula: C33H40ClN3O6S
• Molecular Weight: 642.22 g/mol
• Exact Mass: 641.23
• IUPAC Name: [(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl] carbamate
• SMILES: CC[C@@H]1CC/C=C/[C@H](OC(N)=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C33H40ClN3O6S/c1-2-25-7-3-4-8-29(43-32(35)39)26-12-9-23(26)18-37-19-33(15-5-6-21-16-24(34)11-13-27(21)33)20-42-30-14-10-22(17-28(30)37)31(38)36-44(25,40)41/h4,8,10-11,13-14,16-17,23,25-26,29H,2-3,5-7,9,12,15,18-20H2,1H3,(H2,35,39)(H,36,38)/b8-4+/t23-,25+,26+,29-,33-/m0/s1
• InChIKey: FXVWAZZFUBVQOX-BOMLHCBXSA-N
• XLogP: 5.49
• TPSA: 128.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.22
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
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'E,12'R)-7-chloro-12'-ethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl] carbamate?

The IUPAC name of [(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl] carbamate (CID 158174586) is [(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl] carbamate.

What is the SMILES notation for [(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl] carbamate?

The canonical SMILES for [(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl] carbamate is CC[C@@H]1CC/C=C/[C@H](OC(N)=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of [(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl] carbamate?

The InChIKey is FXVWAZZFUBVQOX-BOMLHCBXSA-N. The full InChI is InChI=1S/C33H40ClN3O6S/c1-2-25-7-3-4-8-29(43-32(35)39)26-12-9-23(26)18-37-19-33(15-5-6-21-16-24(34)11-13-27(21)33)20-42-30-14-10-22(17-28(30)37)31(38)36-44(25,40)41/h4,8,10-11,13-14,16-17,23,25-26,29H,2-3,5-7,9,12,15,18-20H2,1H3,(H2,35,39)(H,36,38)/b8-4+/t23-,25+,26+,29-,33-/m0/s1.

What are the key properties of [(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl] carbamate?

[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl] carbamate has a molecular weight of 642.22 g/mol, XLogP of 5.49, 2 rotatable bonds, 2 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'E,12'R)-7-chloro-12'-ethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl] carbamate is sourced from PubChem (CID 158174586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).