tert-butyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate

C39H51ClN2O6S — CID 158828130

About tert-butyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate

tert-butyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate (PubChem CID 158828130) has the molecular formula C39H51ClN2O6S and a molecular weight of 711.37 g/mol. Its IUPAC name is tert-butyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate
• PubChem CID: 158828130
• Molecular Formula: C39H51ClN2O6S
• Molecular Weight: 711.37 g/mol
• Exact Mass: 710.32
• IUPAC Name: tert-butyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCC(=O)OC(C)(C)C)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C39H51ClN2O6S/c1-6-30-11-7-8-12-34(46-23-36(43)48-38(2,3)4)31-16-13-28(31)22-42-24-39(19-9-10-26-20-29(40)15-17-32(26)39)25-47-35-18-14-27(21-33(35)42)37(44)41-49(30,5)45/h8,12,14-15,17-18,20-21,28,30-31,34H,5-7,9-11,13,16,19,22-25H2,1-4H3,(H,41,44,45)/b12-8+/t28-,30+,31+,34-,39-,49?/m0/s1
• InChIKey: KTYVDHRDDFEXJG-WBCBWZPBSA-N
• XLogP: 7.06
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.37
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 tert-butyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate?

The IUPAC name of tert-butyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate (CID 158828130) is tert-butyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate.

What is the SMILES notation for tert-butyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate?

The canonical SMILES for tert-butyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCC(=O)OC(C)(C)C)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of tert-butyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate?

The InChIKey is KTYVDHRDDFEXJG-WBCBWZPBSA-N. The full InChI is InChI=1S/C39H51ClN2O6S/c1-6-30-11-7-8-12-34(46-23-36(43)48-38(2,3)4)31-16-13-28(31)22-42-24-39(19-9-10-26-20-29(40)15-17-32(26)39)25-47-35-18-14-27(21-33(35)42)37(44)41-49(30,5)45/h8,12,14-15,17-18,20-21,28,30-31,34H,5-7,9-11,13,16,19,22-25H2,1-4H3,(H,41,44,45)/b12-8+/t28-,30+,31+,34-,39-,49?/m0/s1.

What are the key properties of tert-butyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate?

tert-butyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate has a molecular weight of 711.37 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate is sourced from PubChem (CID 158828130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).