(3'R,4S,6'R,7'S,8'E,10'S,12'S)-7-chloro-7'-hydroxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.010,12.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one

C31H35ClN2O5S — CID 160842040

About (3'R,4S,6'R,7'S,8'E,10'S,12'S)-7-chloro-7'-hydroxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.010,12.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one

(3'R,4S,6'R,7'S,8'E,10'S,12'S)-7-chloro-7'-hydroxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.010,12.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one (PubChem CID 160842040) has the molecular formula C31H35ClN2O5S and a molecular weight of 583.15 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,10'S,12'S)-7-chloro-7'-hydroxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.010,12.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,10'S,12'S)-7-chloro-7'-hydroxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.010,12.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one
• PubChem CID: 160842040
• Molecular Formula: C31H35ClN2O5S
• Molecular Weight: 583.15 g/mol
• Exact Mass: 582.20
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,10'S,12'S)-7-chloro-7'-hydroxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.010,12.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one
• SMILES: O=C1NS(=O)(=O)C[C@H]2C[C@H]2/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
• InChI: InChI=1S/C31H35ClN2O5S/c32-24-6-8-26-20(13-24)2-1-11-31(26)17-34-15-22-3-7-25(22)28(35)9-4-19-12-23(19)16-40(37,38)33-30(36)21-5-10-29(39-18-31)27(34)14-21/h4-6,8-10,13-14,19,22-23,25,28,35H,1-3,7,11-12,15-18H2,(H,33,36)/b9-4+/t19-,22+,23-,25-,28+,31+/m1/s1
• InChIKey: DZLFFKICODGDOJ-APJLTTLCSA-N
• XLogP: 4.47
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.15
LogP ≤ 5	4.47
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'S,12'S)-7-chloro-7'-hydroxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.010,12.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,10'S,12'S)-7-chloro-7'-hydroxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.010,12.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one (CID 160842040) is (3'R,4S,6'R,7'S,8'E,10'S,12'S)-7-chloro-7'-hydroxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.010,12.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,10'S,12'S)-7-chloro-7'-hydroxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.010,12.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,10'S,12'S)-7-chloro-7'-hydroxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.010,12.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one is O=C1NS(=O)(=O)C[C@H]2C[C@H]2/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'E,10'S,12'S)-7-chloro-7'-hydroxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.010,12.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one?

The InChIKey is DZLFFKICODGDOJ-APJLTTLCSA-N. The full InChI is InChI=1S/C31H35ClN2O5S/c32-24-6-8-26-20(13-24)2-1-11-31(26)17-34-15-22-3-7-25(22)28(35)9-4-19-12-23(19)16-40(37,38)33-30(36)21-5-10-29(39-18-31)27(34)14-21/h4-6,8-10,13-14,19,22-23,25,28,35H,1-3,7,11-12,15-18H2,(H,33,36)/b9-4+/t19-,22+,23-,25-,28+,31+/m1/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,10'S,12'S)-7-chloro-7'-hydroxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.010,12.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one?

(3'R,4S,6'R,7'S,8'E,10'S,12'S)-7-chloro-7'-hydroxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.010,12.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one has a molecular weight of 583.15 g/mol, XLogP of 4.47, 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'E,10'S,12'S)-7-chloro-7'-hydroxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.010,12.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one is sourced from PubChem (CID 160842040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).