(3'R,4S,6'R,7'R,8'E)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one

C32H39ClN2O5S — CID 159880497

About (3'R,4S,6'R,7'R,8'E)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one

(3'R,4S,6'R,7'R,8'E)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one (PubChem CID 159880497) has the molecular formula C32H39ClN2O5S and a molecular weight of 599.19 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,8'E)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'R,8'E)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one
• PubChem CID: 159880497
• Molecular Formula: C32H39ClN2O5S
• Molecular Weight: 599.19 g/mol
• Exact Mass: 598.23
• IUPAC Name: (3'R,4S,6'R,7'R,8'E)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one
• SMILES: CO[C@@H]1/C=C/CCCCS(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C32H39ClN2O5S/c1-39-29-8-4-2-3-5-16-41(37,38)34-31(36)23-10-14-30-28(18-23)35(19-24-9-12-26(24)29)20-32(21-40-30)15-6-7-22-17-25(33)11-13-27(22)32/h4,8,10-11,13-14,17-18,24,26,29H,2-3,5-7,9,12,15-16,19-21H2,1H3,(H,34,36)/b8-4+/t24-,26+,29+,32-/m0/s1
• InChIKey: NTLQRFZWIRTFME-YAUSSFMISA-N
• XLogP: 5.65
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.19
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
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)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one?

The IUPAC name of (3'R,4S,6'R,7'R,8'E)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one (CID 159880497) is (3'R,4S,6'R,7'R,8'E)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one.

What is the SMILES notation for (3'R,4S,6'R,7'R,8'E)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one?

The canonical SMILES for (3'R,4S,6'R,7'R,8'E)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one is CO[C@@H]1/C=C/CCCCS(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'R,8'E)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one?

The InChIKey is NTLQRFZWIRTFME-YAUSSFMISA-N. The full InChI is InChI=1S/C32H39ClN2O5S/c1-39-29-8-4-2-3-5-16-41(37,38)34-31(36)23-10-14-30-28(18-23)35(19-24-9-12-26(24)29)20-32(21-40-30)15-6-7-22-17-25(33)11-13-27(22)32/h4,8,10-11,13-14,17-18,24,26,29H,2-3,5-7,9,12,15-16,19-21H2,1H3,(H,34,36)/b8-4+/t24-,26+,29+,32-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,8'E)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one?

(3'R,4S,6'R,7'R,8'E)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one has a molecular weight of 599.19 g/mol, XLogP of 5.65, 1 rotatable bonds, 1 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)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one is sourced from PubChem (CID 159880497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).