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

C33H41ClN2O5S — CID 159421533

About (3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methyl-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'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methyl-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 159421533) has the molecular formula C33H41ClN2O5S and a molecular weight of 613.22 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methyl-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'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methyl-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: 159421533
• Molecular Formula: C33H41ClN2O5S
• Molecular Weight: 613.22 g/mol
• Exact Mass: 612.24
• IUPAC Name: (3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methyl-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@@H]1CC/C=C/[C@@H](O)[C@]2(C)CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C33H41ClN2O5S/c1-3-26-8-4-5-9-30(37)32(2)16-14-24(32)19-36-20-33(15-6-7-22-17-25(34)11-12-27(22)33)21-41-29-13-10-23(18-28(29)36)31(38)35-42(26,39)40/h5,9-13,17-18,24,26,30,37H,3-4,6-8,14-16,19-21H2,1-2H3,(H,35,38)/b9-5+/t24-,26+,30+,32+,33-/m0/s1
• InChIKey: IPMWJLRRSLPPBD-IBPLPIEWSA-N
• XLogP: 5.78
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.22
LogP ≤ 5	5.78
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'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methyl-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'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methyl-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 159421533) is (3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methyl-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'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methyl-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'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methyl-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@@H]1CC/C=C/[C@@H](O)[C@]2(C)CC[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'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methyl-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 IPMWJLRRSLPPBD-IBPLPIEWSA-N. The full InChI is InChI=1S/C33H41ClN2O5S/c1-3-26-8-4-5-9-30(37)32(2)16-14-24(32)19-36-20-33(15-6-7-22-17-25(34)11-12-27(22)33)21-41-29-13-10-23(18-28(29)36)31(38)35-42(26,39)40/h5,9-13,17-18,24,26,30,37H,3-4,6-8,14-16,19-21H2,1-2H3,(H,35,38)/b9-5+/t24-,26+,30+,32+,33-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methyl-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'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methyl-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 613.22 g/mol, XLogP of 5.78, 1 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'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methyl-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 159421533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).