ethyl N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate;(3'R,4S,6'R,7'S,8'E,13'S)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one

C107H139N7O16S3 — CID 161321097

About ethyl N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate;(3'R,4S,6'R,7'S,8'E,13'S)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one

ethyl N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate;(3'R,4S,6'R,7'S,8'E,13'S)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 161321097) has the molecular formula C107H139N7O16S3 and a molecular weight of 1875.52 g/mol. Its IUPAC name is ethyl N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate;(3'R,4S,6'R,7'S,8'E,13'S)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: ethyl N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate;(3'R,4S,6'R,7'S,8'E,13'S)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 161321097
• Molecular Formula: C107H139N7O16S3
• Molecular Weight: 1875.52 g/mol
• Exact Mass: 1873.94
• IUPAC Name: ethyl N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate;(3'R,4S,6'R,7'S,8'E,13'S)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one
• SMILES: CCC(=O)C[S@@]1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)CCCCC1)C[C@@]1(CCCc2cc(C)ccc21)CO3.CCC(=O)C[S@]1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/CCC1)C[C@@]1(CCCc2cc(C)ccc21)CO3.CCOC(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/CCC1)C[C@@]1(CCCc2cc(C)ccc21)CO3
• InChI: InChI=1S/C36H48N2O5S.C36H46N2O5S.C35H45N3O6S/c2*1-4-29(39)22-44(41)18-7-5-6-10-33(42-3)30-14-12-28(30)21-38-23-36(17-8-9-26-19-25(2)11-15-31(26)36)24-43-34-16-13-27(20-32(34)38)35(40)37-44;1-4-43-34(40)37-45(41)18-7-5-6-10-31(42-3)28-14-12-27(28)21-38-22-35(17-8-9-25-19-24(2)11-15-29(25)35)23-44-32-16-13-26(20-30(32)38)33(39)36-45/h11,13,15-16,19-20,28,30,33H,4-10,12,14,17-18,21-24H2,1-3H3;6,10-11,13,15-16,19-20,28,30,33H,4-5,7-9,12,14,17-18,21-24H2,1-3H3;6,10-11,13,15-16,19-20,27-28,31H,4-5,7-9,12,14,17-18,21-23H2,1-3H3,(H,36,37,39,40,41)/b;2*10-6+/t28-,30+,33-,36-,44+;28-,30+,33-,36-,44-;27-,28+,31-,35-,45?/m000/s1
• InChIKey: VKDRPEZDAVMGAV-QNKGNKBFSA-N
• XLogP: 19.25
• TPSA: 277.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1875.52
LogP ≤ 5	19.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate;(3'R,4S,6'R,7'S,8'E,13'S)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of ethyl N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate;(3'R,4S,6'R,7'S,8'E,13'S)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one (CID 161321097) is ethyl N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate;(3'R,4S,6'R,7'S,8'E,13'S)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one.

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

The canonical SMILES for ethyl N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate;(3'R,4S,6'R,7'S,8'E,13'S)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one is CCC(=O)C[S@@]1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)CCCCC1)C[C@@]1(CCCc2cc(C)ccc21)CO3.CCC(=O)C[S@]1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/CCC1)C[C@@]1(CCCc2cc(C)ccc21)CO3.CCOC(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/CCC1)C[C@@]1(CCCc2cc(C)ccc21)CO3.

What is the InChIKey of ethyl N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate;(3'R,4S,6'R,7'S,8'E,13'S)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is VKDRPEZDAVMGAV-QNKGNKBFSA-N. The full InChI is InChI=1S/C36H48N2O5S.C36H46N2O5S.C35H45N3O6S/c2*1-4-29(39)22-44(41)18-7-5-6-10-33(42-3)30-14-12-28(30)21-38-23-36(17-8-9-26-19-25(2)11-15-31(26)36)24-43-34-16-13-27(20-32(34)38)35(40)37-44;1-4-43-34(40)37-45(41)18-7-5-6-10-31(42-3)28-14-12-27(28)21-38-22-35(17-8-9-25-19-24(2)11-15-29(25)35)23-44-32-16-13-26(20-30(32)38)33(39)36-45/h11,13,15-16,19-20,28,30,33H,4-10,12,14,17-18,21-24H2,1-3H3;6,10-11,13,15-16,19-20,28,30,33H,4-5,7-9,12,14,17-18,21-24H2,1-3H3;6,10-11,13,15-16,19-20,27-28,31H,4-5,7-9,12,14,17-18,21-23H2,1-3H3,(H,36,37,39,40,41)/b;2*10-6+/t28-,30+,33-,36-,44+;28-,30+,33-,36-,44-;27-,28+,31-,35-,45?/m000/s1.

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

ethyl N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate;(3'R,4S,6'R,7'S,8'E,13'S)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 1875.52 g/mol, XLogP of 19.25, 11 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate;(3'R,4S,6'R,7'S,8'E,13'S)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 161321097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).