(3'R,4S,6'R,7'S,9'E,12'R)-7-chloro-7'-hydroxy-13'-oxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one

C33H41ClN2O4S — CID 158175803

About (3'R,4S,6'R,7'S,9'E,12'R)-7-chloro-7'-hydroxy-13'-oxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'S,9'E,12'R)-7-chloro-7'-hydroxy-13'-oxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 158175803) has the molecular formula C33H41ClN2O4S and a molecular weight of 597.22 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,9'E,12'R)-7-chloro-7'-hydroxy-13'-oxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,9'E,12'R)-7-chloro-7'-hydroxy-13'-oxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 158175803
• Molecular Formula: C33H41ClN2O4S
• Molecular Weight: 597.22 g/mol
• Exact Mass: 596.25
• IUPAC Name: (3'R,4S,6'R,7'S,9'E,12'R)-7-chloro-7'-hydroxy-13'-oxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one
• SMILES: CC(C)[C@H]1C/C=C/C[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1=O
• InChI: InChI=1S/C33H41ClN2O4S/c1-21(2)31-8-4-3-7-29(37)26-12-9-24(26)18-36-19-33(15-5-6-22-16-25(34)11-13-27(22)33)20-40-30-14-10-23(17-28(30)36)32(38)35-41(31)39/h3-4,10-11,13-14,16-17,21,24,26,29,31,37H,5-9,12,15,18-20H2,1-2H3,(H,35,38)/b4-3+/t24-,26+,29-,31+,33-,41?/m0/s1
• InChIKey: QSLWMBMYIQEPQO-SPWVLPRPSA-N
• XLogP: 5.97
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.22
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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,9'E,12'R)-7-chloro-7'-hydroxy-13'-oxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,9'E,12'R)-7-chloro-7'-hydroxy-13'-oxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one (CID 158175803) is (3'R,4S,6'R,7'S,9'E,12'R)-7-chloro-7'-hydroxy-13'-oxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,9'E,12'R)-7-chloro-7'-hydroxy-13'-oxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,9'E,12'R)-7-chloro-7'-hydroxy-13'-oxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one is CC(C)[C@H]1C/C=C/C[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1=O.

What is the InChIKey of (3'R,4S,6'R,7'S,9'E,12'R)-7-chloro-7'-hydroxy-13'-oxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is QSLWMBMYIQEPQO-SPWVLPRPSA-N. The full InChI is InChI=1S/C33H41ClN2O4S/c1-21(2)31-8-4-3-7-29(37)26-12-9-24(26)18-36-19-33(15-5-6-22-16-25(34)11-13-27(22)33)20-40-30-14-10-23(17-28(30)36)32(38)35-41(31)39/h3-4,10-11,13-14,16-17,21,24,26,29,31,37H,5-9,12,15,18-20H2,1-2H3,(H,35,38)/b4-3+/t24-,26+,29-,31+,33-,41?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,9'E,12'R)-7-chloro-7'-hydroxy-13'-oxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'R,7'S,9'E,12'R)-7-chloro-7'-hydroxy-13'-oxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 597.22 g/mol, XLogP of 5.97, 1 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,9'E,12'R)-7-chloro-7'-hydroxy-13'-oxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 158175803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).