(3'R,4S,6'R,7'S,8'Z,11'S,16'R)-7-chloro-7'-hydroxy-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,26'-24-oxa-17λ6-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene]-19'-one

C34H41ClN2O5S — CID 162455899

About (3'R,4S,6'R,7'S,8'Z,11'S,16'R)-7-chloro-7'-hydroxy-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,26'-24-oxa-17λ6-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene]-19'-one

(3'R,4S,6'R,7'S,8'Z,11'S,16'R)-7-chloro-7'-hydroxy-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,26'-24-oxa-17λ6-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene]-19'-one (PubChem CID 162455899) has the molecular formula C34H41ClN2O5S and a molecular weight of 625.23 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,11'S,16'R)-7-chloro-7'-hydroxy-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,26'-24-oxa-17λ6-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene]-19'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'Z,11'S,16'R)-7-chloro-7'-hydroxy-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,26'-24-oxa-17λ6-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene]-19'-one
• PubChem CID: 162455899
• Molecular Formula: C34H41ClN2O5S
• Molecular Weight: 625.23 g/mol
• Exact Mass: 624.24
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,11'S,16'R)-7-chloro-7'-hydroxy-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,26'-24-oxa-17λ6-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene]-19'-one
• SMILES: O=C1NS(=O)(=O)[C@@H]2CCCC[C@H]2C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
• InChI: InChI=1S/C34H41ClN2O5S/c35-26-12-14-28-23(17-26)7-4-16-34(28)20-37-19-25-10-13-27(25)30(38)8-3-6-22-5-1-2-9-32(22)43(40,41)36-33(39)24-11-15-31(42-21-34)29(37)18-24/h3,8,11-12,14-15,17-18,22,25,27,30,32,38H,1-2,4-7,9-10,13,16,19-21H2,(H,36,39)/b8-3-/t22-,25-,27+,30-,32+,34-/m0/s1
• InChIKey: ICCOXFCTLHCZFM-PYQTZFGTSA-N
• XLogP: 5.78
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.23
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'S,8'Z,11'S,16'R)-7-chloro-7'-hydroxy-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,26'-24-oxa-17λ6-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene]-19'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'Z,11'S,16'R)-7-chloro-7'-hydroxy-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,26'-24-oxa-17λ6-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene]-19'-one (CID 162455899) is (3'R,4S,6'R,7'S,8'Z,11'S,16'R)-7-chloro-7'-hydroxy-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,26'-24-oxa-17λ6-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene]-19'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'Z,11'S,16'R)-7-chloro-7'-hydroxy-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,26'-24-oxa-17λ6-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene]-19'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'Z,11'S,16'R)-7-chloro-7'-hydroxy-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,26'-24-oxa-17λ6-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene]-19'-one is O=C1NS(=O)(=O)[C@@H]2CCCC[C@H]2C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.

What is the InChIKey of (3'R,4S,6'R,7'S,8'Z,11'S,16'R)-7-chloro-7'-hydroxy-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,26'-24-oxa-17λ6-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene]-19'-one?

The InChIKey is ICCOXFCTLHCZFM-PYQTZFGTSA-N. The full InChI is InChI=1S/C34H41ClN2O5S/c35-26-12-14-28-23(17-26)7-4-16-34(28)20-37-19-25-10-13-27(25)30(38)8-3-6-22-5-1-2-9-32(22)43(40,41)36-33(39)24-11-15-31(42-21-34)29(37)18-24/h3,8,11-12,14-15,17-18,22,25,27,30,32,38H,1-2,4-7,9-10,13,16,19-21H2,(H,36,39)/b8-3-/t22-,25-,27+,30-,32+,34-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,11'S,16'R)-7-chloro-7'-hydroxy-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,26'-24-oxa-17λ6-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene]-19'-one?

(3'R,4S,6'R,7'S,8'Z,11'S,16'R)-7-chloro-7'-hydroxy-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,26'-24-oxa-17λ6-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene]-19'-one has a molecular weight of 625.23 g/mol, XLogP of 5.78, 0 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'Z,11'S,16'R)-7-chloro-7'-hydroxy-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,26'-24-oxa-17λ6-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene]-19'-one is sourced from PubChem (CID 162455899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).