(3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7',11'-dimethoxy-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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]-15'-one

C37H47ClN2O7S — CID 175721428

About (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7',11'-dimethoxy-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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]-15'-one

(3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7',11'-dimethoxy-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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]-15'-one (PubChem CID 175721428) has the molecular formula C37H47ClN2O7S and a molecular weight of 699.31 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7',11'-dimethoxy-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7',11'-dimethoxy-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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]-15'-one
• PubChem CID: 175721428
• Molecular Formula: C37H47ClN2O7S
• Molecular Weight: 699.31 g/mol
• Exact Mass: 698.28
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7',11'-dimethoxy-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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]-15'-one
• SMILES: CO[C@H]1/C=C/C[C@H](OC)[C@H](C[C@H]2CCCO2)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C37H47ClN2O7S/c1-44-32-8-3-9-34(45-2)35(20-28-7-5-17-46-28)48(42,43)39-36(41)25-11-15-33-31(19-25)40(21-26-10-13-29(26)32)22-37(23-47-33)16-4-6-24-18-27(38)12-14-30(24)37/h3,8,11-12,14-15,18-19,26,28-29,32,34-35H,4-7,9-10,13,16-17,20-23H2,1-2H3,(H,39,41)/b8-3+/t26-,28+,29+,32-,34-,35-,37-/m0/s1
• InChIKey: LZWWCDDYNCZUKM-ARTQHFSLSA-N
• XLogP: 5.83
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.31
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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,11'S,12'S)-7-chloro-7',11'-dimethoxy-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7',11'-dimethoxy-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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]-15'-one (CID 175721428) is (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7',11'-dimethoxy-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7',11'-dimethoxy-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7',11'-dimethoxy-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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]-15'-one is CO[C@H]1/C=C/C[C@H](OC)[C@H](C[C@H]2CCCO2)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7',11'-dimethoxy-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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]-15'-one?

The InChIKey is LZWWCDDYNCZUKM-ARTQHFSLSA-N. The full InChI is InChI=1S/C37H47ClN2O7S/c1-44-32-8-3-9-34(45-2)35(20-28-7-5-17-46-28)48(42,43)39-36(41)25-11-15-33-31(19-25)40(21-26-10-13-29(26)32)22-37(23-47-33)16-4-6-24-18-27(38)12-14-30(24)37/h3,8,11-12,14-15,18-19,26,28-29,32,34-35H,4-7,9-10,13,16-17,20-23H2,1-2H3,(H,39,41)/b8-3+/t26-,28+,29+,32-,34-,35-,37-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7',11'-dimethoxy-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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]-15'-one?

(3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7',11'-dimethoxy-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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]-15'-one has a molecular weight of 699.31 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7',11'-dimethoxy-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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]-15'-one is sourced from PubChem (CID 175721428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).