(3'R,4S,6'R,7'S,8'E,12'R,13'S)-12'-ethyl-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

C38H50N2O5S — CID 158688031

About (3'R,4S,6'R,7'S,8'E,12'R,13'S)-12'-ethyl-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,8'E,12'R,13'S)-12'-ethyl-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 (PubChem CID 158688031) has the molecular formula C38H50N2O5S and a molecular weight of 646.89 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,12'R,13'S)-12'-ethyl-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.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,12'R,13'S)-12'-ethyl-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
• PubChem CID: 158688031
• Molecular Formula: C38H50N2O5S
• Molecular Weight: 646.89 g/mol
• Exact Mass: 646.34
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,12'R,13'S)-12'-ethyl-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
• SMILES: CCC(=O)C[S@@]1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(C)ccc21)CO3
• InChI: InChI=1S/C38H50N2O5S/c1-5-30(41)23-46(43)31(6-2)11-7-8-12-35(44-4)32-16-14-29(32)22-40-24-38(19-9-10-27-20-26(3)13-17-33(27)38)25-45-36-18-15-28(21-34(36)40)37(42)39-46/h8,12-13,15,17-18,20-21,29,31-32,35H,5-7,9-11,14,16,19,22-25H2,1-4H3/b12-8+/t29-,31+,32+,35-,38-,46-/m0/s1
• InChIKey: YZTRSYFEBPTSCT-CNKXQAFVSA-N
• XLogP: 7.23
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.89
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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,13'S)-12'-ethyl-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?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,12'R,13'S)-12'-ethyl-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 (CID 158688031) is (3'R,4S,6'R,7'S,8'E,12'R,13'S)-12'-ethyl-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.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,12'R,13'S)-12'-ethyl-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?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,12'R,13'S)-12'-ethyl-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 is CCC(=O)C[S@@]1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(C)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,12'R,13'S)-12'-ethyl-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?

The InChIKey is YZTRSYFEBPTSCT-CNKXQAFVSA-N. The full InChI is InChI=1S/C38H50N2O5S/c1-5-30(41)23-46(43)31(6-2)11-7-8-12-35(44-4)32-16-14-29(32)22-40-24-38(19-9-10-27-20-26(3)13-17-33(27)38)25-45-36-18-15-28(21-34(36)40)37(42)39-46/h8,12-13,15,17-18,20-21,29,31-32,35H,5-7,9-11,14,16,19,22-25H2,1-4H3/b12-8+/t29-,31+,32+,35-,38-,46-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,12'R,13'S)-12'-ethyl-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,8'E,12'R,13'S)-12'-ethyl-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 has a molecular weight of 646.89 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,12'R,13'S)-12'-ethyl-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 is sourced from PubChem (CID 158688031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).