(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(4-methylpiperazin-1-yl)sulfonylmethyl]-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one

C38H51ClN4O7S2 — CID 146595672

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(4-methylpiperazin-1-yl)sulfonylmethyl]-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(4-methylpiperazin-1-yl)sulfonylmethyl]-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one (PubChem CID 146595672) has the molecular formula C38H51ClN4O7S2 and a molecular weight of 775.43 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'-[(4-methylpiperazin-1-yl)sulfonylmethyl]-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-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'-[(4-methylpiperazin-1-yl)sulfonylmethyl]-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one
• PubChem CID: 146595672
• Molecular Formula: C38H51ClN4O7S2
• Molecular Weight: 775.43 g/mol
• Exact Mass: 774.29
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(4-methylpiperazin-1-yl)sulfonylmethyl]-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one
• SMILES: C[C@H]1C/C=C/[C@@](O)(CS(=O)(=O)N2CCN(C)CC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)NC(=O)[C@@H]1C
• InChI: InChI=1S/C38H51ClN4O7S2/c1-26-6-4-15-38(45,25-51(46,47)43-18-16-41(3)17-19-43)33-11-8-29(33)22-42-23-37(14-5-7-28-20-30(39)9-12-32(28)37)24-50-35-13-10-31(21-34(35)42)52(48,49)40-36(44)27(26)2/h4,9-10,12-13,15,20-21,26-27,29,33,45H,5-8,11,14,16-19,22-25H2,1-3H3,(H,40,44)/b15-4+/t26-,27+,29-,33+,37-,38+/m0/s1
• InChIKey: KEOFGZMCDAJKOT-RTQKCUPOSA-N
• XLogP: 4.18
• TPSA: 136.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	775.43
LogP ≤ 5	4.18
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'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(4-methylpiperazin-1-yl)sulfonylmethyl]-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-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'-[(4-methylpiperazin-1-yl)sulfonylmethyl]-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one (CID 146595672) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(4-methylpiperazin-1-yl)sulfonylmethyl]-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-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'-[(4-methylpiperazin-1-yl)sulfonylmethyl]-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-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'-[(4-methylpiperazin-1-yl)sulfonylmethyl]-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one is C[C@H]1C/C=C/[C@@](O)(CS(=O)(=O)N2CCN(C)CC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)NC(=O)[C@@H]1C.

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'-[(4-methylpiperazin-1-yl)sulfonylmethyl]-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one?

The InChIKey is KEOFGZMCDAJKOT-RTQKCUPOSA-N. The full InChI is InChI=1S/C38H51ClN4O7S2/c1-26-6-4-15-38(45,25-51(46,47)43-18-16-41(3)17-19-43)33-11-8-29(33)22-42-23-37(14-5-7-28-20-30(39)9-12-32(28)37)24-50-35-13-10-31(21-34(35)42)52(48,49)40-36(44)27(26)2/h4,9-10,12-13,15,20-21,26-27,29,33,45H,5-8,11,14,16-19,22-25H2,1-3H3,(H,40,44)/b15-4+/t26-,27+,29-,33+,37-,38+/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'-[(4-methylpiperazin-1-yl)sulfonylmethyl]-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one?

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(4-methylpiperazin-1-yl)sulfonylmethyl]-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one has a molecular weight of 775.43 g/mol, XLogP of 4.18, 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'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(4-methylpiperazin-1-yl)sulfonylmethyl]-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one is sourced from PubChem (CID 146595672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).