(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-(2-methoxyethoxy)-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

C34H43ClN2O6S — CID 118910204

About (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-(2-methoxyethoxy)-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'E,12'R)-7-chloro-7'-(2-methoxyethoxy)-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 118910204) has the molecular formula C34H43ClN2O6S and a molecular weight of 643.25 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-(2-methoxyethoxy)-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'E,12'R)-7-chloro-7'-(2-methoxyethoxy)-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: 118910204
• Molecular Formula: C34H43ClN2O6S
• Molecular Weight: 643.25 g/mol
• Exact Mass: 642.25
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-(2-methoxyethoxy)-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: COCCO[C@H]1/C=C/CC[C@@H](C)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/C34H43ClN2O6S/c1-23-6-3-4-8-31(42-17-16-41-2)28-12-9-26(28)20-37-21-34(15-5-7-24-18-27(35)11-13-29(24)34)22-43-32-14-10-25(19-30(32)37)33(38)36-44(23,39)40/h4,8,10-11,13-14,18-19,23,26,28,31H,3,5-7,9,12,15-17,20-22H2,1-2H3,(H,36,38)/b8-4+/t23-,26+,28-,31+,34+/m1/s1
• InChIKey: KXEDMYZUBAIGBW-ZFIZIDNYSA-N
• XLogP: 5.67
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.25
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-7-chloro-7'-(2-methoxyethoxy)-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'E,12'R)-7-chloro-7'-(2-methoxyethoxy)-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 118910204) is (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-(2-methoxyethoxy)-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'E,12'R)-7-chloro-7'-(2-methoxyethoxy)-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'E,12'R)-7-chloro-7'-(2-methoxyethoxy)-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 COCCO[C@H]1/C=C/CC[C@@H](C)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,12'R)-7-chloro-7'-(2-methoxyethoxy)-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 KXEDMYZUBAIGBW-ZFIZIDNYSA-N. The full InChI is InChI=1S/C34H43ClN2O6S/c1-23-6-3-4-8-31(42-17-16-41-2)28-12-9-26(28)20-37-21-34(15-5-7-24-18-27(35)11-13-29(24)34)22-43-32-14-10-25(19-30(32)37)33(38)36-44(23,39)40/h4,8,10-11,13-14,18-19,23,26,28,31H,3,5-7,9,12,15-17,20-22H2,1-2H3,(H,36,38)/b8-4+/t23-,26+,28-,31+,34+/m1/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-(2-methoxyethoxy)-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'E,12'R)-7-chloro-7'-(2-methoxyethoxy)-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 643.25 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-(2-methoxyethoxy)-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 118910204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).