(3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-methylpropyl)-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

C35H45ClN2O5S — CID 118910256

About (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-methylpropyl)-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'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-methylpropyl)-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 118910256) has the molecular formula C35H45ClN2O5S and a molecular weight of 641.27 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-methylpropyl)-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'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-methylpropyl)-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: 118910256
• Molecular Formula: C35H45ClN2O5S
• Molecular Weight: 641.27 g/mol
• Exact Mass: 640.27
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-methylpropyl)-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: CC(C)C[C@H]1[C@@H](C)C/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C35H45ClN2O5S/c1-22(2)16-33-23(3)6-4-8-31(39)28-12-9-26(28)19-38-20-35(15-5-7-24-17-27(36)11-13-29(24)35)21-43-32-14-10-25(18-30(32)38)34(40)37-44(33,41)42/h4,8,10-11,13-14,17-18,22-23,26,28,31,33,39H,5-7,9,12,15-16,19-21H2,1-3H3,(H,37,40)/b8-4+/t23-,26-,28+,31-,33-,35-/m0/s1
• InChIKey: SVDLLEGUCRNLOM-QVXKNGAHSA-N
• XLogP: 6.27
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.27
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-methylpropyl)-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'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-methylpropyl)-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 118910256) is (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-methylpropyl)-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'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-methylpropyl)-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'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-methylpropyl)-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 CC(C)C[C@H]1[C@@H](C)C/C=C/[C@H](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'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-methylpropyl)-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 SVDLLEGUCRNLOM-QVXKNGAHSA-N. The full InChI is InChI=1S/C35H45ClN2O5S/c1-22(2)16-33-23(3)6-4-8-31(39)28-12-9-26(28)19-38-20-35(15-5-7-24-17-27(36)11-13-29(24)35)21-43-32-14-10-25(18-30(32)38)34(40)37-44(33,41)42/h4,8,10-11,13-14,17-18,22-23,26,28,31,33,39H,5-7,9,12,15-16,19-21H2,1-3H3,(H,37,40)/b8-4+/t23-,26-,28+,31-,33-,35-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-methylpropyl)-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'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-methylpropyl)-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 641.27 g/mol, XLogP of 6.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-methylpropyl)-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 118910256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).