(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[[(R)-methylsulfinyl]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

C34H43ClN2O6S2 — CID 140924518

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[[(R)-methylsulfinyl]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,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[[(R)-methylsulfinyl]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 140924518) has the molecular formula C34H43ClN2O6S2 and a molecular weight of 675.31 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[[(R)-methylsulfinyl]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,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[[(R)-methylsulfinyl]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: 140924518
• Molecular Formula: C34H43ClN2O6S2
• Molecular Weight: 675.31 g/mol
• Exact Mass: 674.23
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[[(R)-methylsulfinyl]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]1[C@@H](C)C/C=C/[C@@](O)(C[S@@](C)=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C34H43ClN2O6S2/c1-22-6-4-15-34(39,21-44(3)40)29-11-8-26(29)18-37-19-33(14-5-7-24-16-27(35)10-12-28(24)33)20-43-31-13-9-25(17-30(31)37)32(38)36-45(41,42)23(22)2/h4,9-10,12-13,15-17,22-23,26,29,39H,5-8,11,14,18-21H2,1-3H3,(H,36,38)/b15-4+/t22-,23+,26-,29+,33-,34+,44+/m0/s1
• InChIKey: WZTNGQOOSMAKOA-PDTZABAFSA-N
• XLogP: 4.99
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.31
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[[(R)-methylsulfinyl]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,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[[(R)-methylsulfinyl]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 140924518) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[[(R)-methylsulfinyl]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,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[[(R)-methylsulfinyl]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,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[[(R)-methylsulfinyl]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]1[C@@H](C)C/C=C/[C@@](O)(C[S@@](C)=O)[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'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[[(R)-methylsulfinyl]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 WZTNGQOOSMAKOA-PDTZABAFSA-N. The full InChI is InChI=1S/C34H43ClN2O6S2/c1-22-6-4-15-34(39,21-44(3)40)29-11-8-26(29)18-37-19-33(14-5-7-24-16-27(35)10-12-28(24)33)20-43-31-13-9-25(17-30(31)37)32(38)36-45(41,42)23(22)2/h4,9-10,12-13,15-17,22-23,26,29,39H,5-8,11,14,18-21H2,1-3H3,(H,36,38)/b15-4+/t22-,23+,26-,29+,33-,34+,44+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[[(R)-methylsulfinyl]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,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[[(R)-methylsulfinyl]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 675.31 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 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,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[[(R)-methylsulfinyl]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 140924518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).