(3'R,4S,6'R,7'S,8'E,10'R,12'S)-7-chloro-7'-hydroxy-10'-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 157489856

About (3'R,4S,6'R,7'S,8'E,10'R,12'S)-7-chloro-7'-hydroxy-10'-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,10'R,12'S)-7-chloro-7'-hydroxy-10'-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 157489856) 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,10'R,12'S)-7-chloro-7'-hydroxy-10'-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,10'R,12'S)-7-chloro-7'-hydroxy-10'-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: 157489856
• Molecular Formula: C35H45ClN2O5S
• Molecular Weight: 641.27 g/mol
• Exact Mass: 640.27
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,10'R,12'S)-7-chloro-7'-hydroxy-10'-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]1C[C@@H](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)15-28-16-23(3)6-12-32(39)29-10-7-26(29)19-38-20-35(14-4-5-24-17-27(36)9-11-30(24)35)21-43-33-13-8-25(18-31(33)38)34(40)37-44(28,41)42/h6,8-9,11-13,17-18,22-23,26,28-29,32,39H,4-5,7,10,14-16,19-21H2,1-3H3,(H,37,40)/b12-6+/t23-,26-,28-,29+,32-,35-/m0/s1
• InChIKey: VGYXQHOFKRAKSH-YWZXIGOFSA-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,10'R,12'S)-7-chloro-7'-hydroxy-10'-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,10'R,12'S)-7-chloro-7'-hydroxy-10'-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 157489856) is (3'R,4S,6'R,7'S,8'E,10'R,12'S)-7-chloro-7'-hydroxy-10'-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,10'R,12'S)-7-chloro-7'-hydroxy-10'-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,10'R,12'S)-7-chloro-7'-hydroxy-10'-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]1C[C@@H](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,10'R,12'S)-7-chloro-7'-hydroxy-10'-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 VGYXQHOFKRAKSH-YWZXIGOFSA-N. The full InChI is InChI=1S/C35H45ClN2O5S/c1-22(2)15-28-16-23(3)6-12-32(39)29-10-7-26(29)19-38-20-35(14-4-5-24-17-27(36)9-11-30(24)35)21-43-33-13-8-25(18-31(33)38)34(40)37-44(28,41)42/h6,8-9,11-13,17-18,22-23,26,28-29,32,39H,4-5,7,10,14-16,19-21H2,1-3H3,(H,37,40)/b12-6+/t23-,26-,28-,29+,32-,35-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,10'R,12'S)-7-chloro-7'-hydroxy-10'-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,10'R,12'S)-7-chloro-7'-hydroxy-10'-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,10'R,12'S)-7-chloro-7'-hydroxy-10'-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 157489856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).