(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-[(2S)-2,3-dihydroxypropoxy]-12'-methyl-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

C34H43ClN2O7S — CID 167351439

About (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-[(2S)-2,3-dihydroxypropoxy]-12'-methyl-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'R)-7-chloro-7'-[(2S)-2,3-dihydroxypropoxy]-12'-methyl-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 167351439) has the molecular formula C34H43ClN2O7S and a molecular weight of 659.25 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-[(2S)-2,3-dihydroxypropoxy]-12'-methyl-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'R)-7-chloro-7'-[(2S)-2,3-dihydroxypropoxy]-12'-methyl-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: 167351439
• Molecular Formula: C34H43ClN2O7S
• Molecular Weight: 659.25 g/mol
• Exact Mass: 658.25
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-[(2S)-2,3-dihydroxypropoxy]-12'-methyl-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: C[C@@H]1CC/C=C\[C@H](OC[C@@H](O)CO)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C34H43ClN2O7S/c1-22-5-2-3-7-31(43-19-27(39)18-38)28-11-8-25(28)17-37-20-34(14-4-6-23-15-26(35)10-12-29(23)34)21-44-32-13-9-24(16-30(32)37)33(40)36-45(22,41)42/h3,7,9-10,12-13,15-16,22,25,27-28,31,38-39H,2,4-6,8,11,14,17-21H2,1H3,(H,36,40)/b7-3-/t22-,25+,27+,28-,31+,34+/m1/s1
• InChIKey: XTDZOOFPFWGPNH-NNTORDLOSA-N
• XLogP: 4.38
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.25
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
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'Z,12'R)-7-chloro-7'-[(2S)-2,3-dihydroxypropoxy]-12'-methyl-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'R)-7-chloro-7'-[(2S)-2,3-dihydroxypropoxy]-12'-methyl-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 167351439) is (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-[(2S)-2,3-dihydroxypropoxy]-12'-methyl-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'R)-7-chloro-7'-[(2S)-2,3-dihydroxypropoxy]-12'-methyl-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'R)-7-chloro-7'-[(2S)-2,3-dihydroxypropoxy]-12'-methyl-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 C[C@@H]1CC/C=C\[C@H](OC[C@@H](O)CO)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-[(2S)-2,3-dihydroxypropoxy]-12'-methyl-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 XTDZOOFPFWGPNH-NNTORDLOSA-N. The full InChI is InChI=1S/C34H43ClN2O7S/c1-22-5-2-3-7-31(43-19-27(39)18-38)28-11-8-25(28)17-37-20-34(14-4-6-23-15-26(35)10-12-29(23)34)21-44-32-13-9-24(16-30(32)37)33(40)36-45(22,41)42/h3,7,9-10,12-13,15-16,22,25,27-28,31,38-39H,2,4-6,8,11,14,17-21H2,1H3,(H,36,40)/b7-3-/t22-,25+,27+,28-,31+,34+/m1/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-[(2S)-2,3-dihydroxypropoxy]-12'-methyl-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'R)-7-chloro-7'-[(2S)-2,3-dihydroxypropoxy]-12'-methyl-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 659.25 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 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'Z,12'R)-7-chloro-7'-[(2S)-2,3-dihydroxypropoxy]-12'-methyl-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 167351439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).