(3'R,4S,6'R,7'S,8'E,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-13'-methylidene-12'-(2-methylpropyl)-13'-oxospiro[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

C36H47ClN2O4S — CID 157062029

About (3'R,4S,6'R,7'S,8'E,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-13'-methylidene-12'-(2-methylpropyl)-13'-oxospiro[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'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-13'-methylidene-12'-(2-methylpropyl)-13'-oxospiro[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 157062029) has the molecular formula C36H47ClN2O4S and a molecular weight of 639.30 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-13'-methylidene-12'-(2-methylpropyl)-13'-oxospiro[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'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-13'-methylidene-12'-(2-methylpropyl)-13'-oxospiro[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: 157062029
• Molecular Formula: C36H47ClN2O4S
• Molecular Weight: 639.30 g/mol
• Exact Mass: 638.29
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-13'-methylidene-12'-(2-methylpropyl)-13'-oxospiro[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=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](O)/C=C/C[C@@H](C)[C@H]1CC(C)C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C36H47ClN2O4S/c1-23(2)17-34-24(3)7-5-9-32(40)29-13-10-27(29)20-39-21-36(16-6-8-25-18-28(37)12-14-30(25)36)22-43-33-15-11-26(19-31(33)39)35(41)38-44(34,4)42/h5,9,11-12,14-15,18-19,23-24,27,29,32,34,40H,4,6-8,10,13,16-17,20-22H2,1-3H3,(H,38,41,42)/b9-5+/t24-,27+,29-,32+,34-,36+,44?/m1/s1
• InChIKey: RVOQLZKTGDTTIU-ONAZPJGQSA-N
• XLogP: 6.57
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.30
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-13'-methylidene-12'-(2-methylpropyl)-13'-oxospiro[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'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-13'-methylidene-12'-(2-methylpropyl)-13'-oxospiro[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 157062029) is (3'R,4S,6'R,7'S,8'E,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-13'-methylidene-12'-(2-methylpropyl)-13'-oxospiro[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'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-13'-methylidene-12'-(2-methylpropyl)-13'-oxospiro[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'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-13'-methylidene-12'-(2-methylpropyl)-13'-oxospiro[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=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](O)/C=C/C[C@@H](C)[C@H]1CC(C)C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-13'-methylidene-12'-(2-methylpropyl)-13'-oxospiro[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 RVOQLZKTGDTTIU-ONAZPJGQSA-N. The full InChI is InChI=1S/C36H47ClN2O4S/c1-23(2)17-34-24(3)7-5-9-32(40)29-13-10-27(29)20-39-21-36(16-6-8-25-18-28(37)12-14-30(25)36)22-43-33-15-11-26(19-31(33)39)35(41)38-44(34,4)42/h5,9,11-12,14-15,18-19,23-24,27,29,32,34,40H,4,6-8,10,13,16-17,20-22H2,1-3H3,(H,38,41,42)/b9-5+/t24-,27+,29-,32+,34-,36+,44?/m1/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-13'-methylidene-12'-(2-methylpropyl)-13'-oxospiro[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'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-13'-methylidene-12'-(2-methylpropyl)-13'-oxospiro[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 639.30 g/mol, XLogP of 6.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-13'-methylidene-12'-(2-methylpropyl)-13'-oxospiro[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 157062029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).