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

C31H38ClN3O5S — CID 146545192

About (3'R,4S,6'R,7'S,8'E)-7-chloro-7'-hydroxy-12',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,11,14-triazatetracyclo[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)-7-chloro-7'-hydroxy-12',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,11,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one (PubChem CID 146545192) has the molecular formula C31H38ClN3O5S and a molecular weight of 600.18 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E)-7-chloro-7'-hydroxy-12',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,11,14-triazatetracyclo[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)-7-chloro-7'-hydroxy-12',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,11,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one
• PubChem CID: 146545192
• Molecular Formula: C31H38ClN3O5S
• Molecular Weight: 600.18 g/mol
• Exact Mass: 599.22
• IUPAC Name: (3'R,4S,6'R,7'S,8'E)-7-chloro-7'-hydroxy-12',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,11,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one
• SMILES: CC1(C)NC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)NC1=O
• InChI: InChI=1S/C31H38ClN3O5S/c1-30(2)29(37)34-41(38,39)23-9-12-28-26(16-23)35(17-21-7-10-24(21)27(36)6-4-14-33-30)18-31(19-40-28)13-3-5-20-15-22(32)8-11-25(20)31/h4,6,8-9,11-12,15-16,21,24,27,33,36H,3,5,7,10,13-14,17-19H2,1-2H3,(H,34,37)/b6-4+/t21-,24+,27-,31-/m0/s1
• InChIKey: FTIMHACDMMEVEA-LNNIPAQQSA-N
• XLogP: 3.94
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.18
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
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)-7-chloro-7'-hydroxy-12',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,11,14-triazatetracyclo[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)-7-chloro-7'-hydroxy-12',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,11,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one (CID 146545192) is (3'R,4S,6'R,7'S,8'E)-7-chloro-7'-hydroxy-12',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,11,14-triazatetracyclo[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)-7-chloro-7'-hydroxy-12',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,11,14-triazatetracyclo[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)-7-chloro-7'-hydroxy-12',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,11,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one is CC1(C)NC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)NC1=O.

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

The InChIKey is FTIMHACDMMEVEA-LNNIPAQQSA-N. The full InChI is InChI=1S/C31H38ClN3O5S/c1-30(2)29(37)34-41(38,39)23-9-12-28-26(16-23)35(17-21-7-10-24(21)27(36)6-4-14-33-30)18-31(19-40-28)13-3-5-20-15-22(32)8-11-25(20)31/h4,6,8-9,11-12,15-16,21,24,27,33,36H,3,5,7,10,13-14,17-19H2,1-2H3,(H,34,37)/b6-4+/t21-,24+,27-,31-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E)-7-chloro-7'-hydroxy-12',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,11,14-triazatetracyclo[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)-7-chloro-7'-hydroxy-12',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,11,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one has a molecular weight of 600.18 g/mol, XLogP of 3.94, 0 rotatable bonds, 3 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)-7-chloro-7'-hydroxy-12',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,11,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one is sourced from PubChem (CID 146545192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).