(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-12'-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-7'-methoxy-13',13'-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]-15'-one

C35H40ClN3O6S2 — CID 162455898

About (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-12'-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-7'-methoxy-13',13'-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]-15'-one

(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-12'-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-7'-methoxy-13',13'-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]-15'-one (PubChem CID 162455898) has the molecular formula C35H40ClN3O6S2 and a molecular weight of 698.31 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-12'-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-7'-methoxy-13',13'-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]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-12'-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-7'-methoxy-13',13'-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]-15'-one
• PubChem CID: 162455898
• Molecular Formula: C35H40ClN3O6S2
• Molecular Weight: 698.31 g/mol
• Exact Mass: 697.20
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-12'-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-7'-methoxy-13',13'-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]-15'-one
• SMILES: CO[C@H]1/C=C\CC[C@@H]([C@@H](O)c2nccs2)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/C35H40ClN3O6S2/c1-44-29-6-2-3-7-31(32(40)34-37-15-16-46-34)47(42,43)38-33(41)23-9-13-30-28(18-23)39(19-24-8-11-26(24)29)20-35(21-45-30)14-4-5-22-17-25(36)10-12-27(22)35/h2,6,9-10,12-13,15-18,24,26,29,31-32,40H,3-5,7-8,11,14,19-21H2,1H3,(H,38,41)/b6-2-/t24-,26+,29-,31-,32+,35-/m0/s1
• InChIKey: GYJSWJPMCUCKBM-AVCMWFEISA-N
• XLogP: 5.82
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.31
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'Z,12'S)-7-chloro-12'-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-7'-methoxy-13',13'-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]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-12'-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-7'-methoxy-13',13'-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]-15'-one (CID 162455898) is (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-12'-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-7'-methoxy-13',13'-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]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-12'-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-7'-methoxy-13',13'-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]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-12'-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-7'-methoxy-13',13'-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]-15'-one is CO[C@H]1/C=C\CC[C@@H]([C@@H](O)c2nccs2)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'Z,12'S)-7-chloro-12'-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-7'-methoxy-13',13'-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]-15'-one?

The InChIKey is GYJSWJPMCUCKBM-AVCMWFEISA-N. The full InChI is InChI=1S/C35H40ClN3O6S2/c1-44-29-6-2-3-7-31(32(40)34-37-15-16-46-34)47(42,43)38-33(41)23-9-13-30-28(18-23)39(19-24-8-11-26(24)29)20-35(21-45-30)14-4-5-22-17-25(36)10-12-27(22)35/h2,6,9-10,12-13,15-18,24,26,29,31-32,40H,3-5,7-8,11,14,19-21H2,1H3,(H,38,41)/b6-2-/t24-,26+,29-,31-,32+,35-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-12'-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-7'-methoxy-13',13'-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]-15'-one?

(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-12'-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-7'-methoxy-13',13'-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]-15'-one has a molecular weight of 698.31 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-12'-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-7'-methoxy-13',13'-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]-15'-one is sourced from PubChem (CID 162455898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).